N-{(3R,4S)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-(3-chlorobenzyl)ethane-1,2-di
Thuốc Gốc
Small Molecule
CTHH: C20H28ClN5
PTK: 373.923
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
373.923
Monoisotopic mass
373.203323628
InChI
InChI=1S/C20H28ClN5/c1-14-7-18(26-20(22)8-14)10-16-12-24-13-19(16)25-6-5-23-11-15-3-2-4-17(21)9-15/h2-4,7-9,16,19,23-25H,5-6,10-13H2,1H3,(H2,22,26)/t16-,19-/m0/s1
InChI Key
InChIKey=VWCMAGONQJHIJZ-LPHOPBHVSA-N
IUPAC Name
6-{[(3S,4R)-4-[(2-{[(3-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
Traditional IUPAC Name
6-{[(3S,4R)-4-[(2-{[(3-chlorophenyl)methyl]amino}ethyl)amino]pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
SMILES
[H][C@]1(CC2=NC(N)=CC(C)=C2)CNC[C@]1([H])NCCNCC1=CC(Cl)=CC=C1
Độ hòa tan
7.59e-03 g/l
logP
2.35
logS
-4.7
pKa (Strongest Basic)
10.19
PSA
75 Å2
Refractivity
108.71 m3·mol-1
Polarizability
42.89 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
5
H Bond Donor Count
4
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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