N-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-1-[2-(1H-IMIDAZOL-1-YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE
Thuốc Gốc
Small Molecule
CTHH: C22H24N6O3
PTK: 420.4644
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
420.4644
Monoisotopic mass
420.190988664
InChI
InChI=1S/C22H24N6O3/c1-15-11-20(26-22(25-15)27-10-8-23-13-27)28-9-2-3-17(28)21(29)24-7-6-16-4-5-18-19(12-16)31-14-30-18/h4-5,8,10-13,17H,2-3,6-7,9,14H2,1H3,(H,24,29)/t17-/m1/s1
InChI Key
InChIKey=LBCGUKCXRVUULK-QGZVFWFLSA-N
IUPAC Name
(2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(1H-imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide
Traditional IUPAC Name
(2R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-[2-(imidazol-1-yl)-6-methylpyrimidin-4-yl]pyrrolidine-2-carboxamide
SMILES
[H][C@@]1(CCCN1C1=NC(=NC(C)=C1)N1C=CN=C1)C(=O)NCCC1=CC2=C(OCO2)C=C1
Độ hòa tan
3.21e-01 g/l
logP
2.1
logS
-3.1
pKa (strongest acidic)
14.84
pKa (Strongest Basic)
6.25
PSA
94.4 Å2
Refractivity
125.17 m3·mol-1
Polarizability
44.64 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
7
H Bond Donor Count
1
Physiological Charge
0
Number of Rings
5
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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