1-(2-{[(6-AMINO-2-METHYLPYRIDIN-3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETH
Thuốc Gốc
Small Molecule
CTHH: C20H30ClF2N7O
PTK: 457.948
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H30ClF2N7O
Phân tử khối
457.948
Monoisotopic mass
457.216842734
InChI
InChI=1S/C20H30ClF2N7O/c1-13-14(5-6-17(24)29-13)10-25-8-9-30-16(21)11-27-18(19(30)31)28-12-20(22,23)15-4-2-3-7-26-15/h2-4,7,11,13-14,17,19,25,29,31H,5-6,8-10,12,24H2,1H3,(H,27,28)/t13-,14-,17-,19-/m1/s1
InChI Key
InChIKey=MQHPMJMCBRFLML-BCXHYRKLSA-N
IUPAC Name
(2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-1,2-dihydropyrazin-2-ol
Traditional IUPAC Name
(2R)-1-[2-({[(2R,3R,6R)-6-amino-2-methylpiperidin-3-yl]methyl}amino)ethyl]-6-chloro-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2H-pyrazin-2-ol
SMILES
[H][C@]1(N)CC[C@]([H])(CNCCN2C(Cl)=CN=C(NCC(F)(F)C3=NC=CC=C3)[C@@]2([H])O)[C@@]([H])(C)N1
Độ hòa tan
7.80e-02 g/l
logP
0.95
logS
-3.8
pKa (strongest acidic)
12.14
pKa (Strongest Basic)
9.43
PSA
110.83 Å2
Refractivity
124.77 m3·mol-1
Polarizability
46.85 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
2
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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