2-amino-N-[(3-chlorophenyl)methyl]-3-ethyl-N-propyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 431100
• 分子式: C19H22ClN5O
• 平均质量: 371.86388
• 单一同位素质量: 371.15128803
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1cc(Cl)ccc1)CCC)c2)N)CC
• Canonical SMILES: CCCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H22ClN5O/c1-3-8-24(12-13-6-5-7-15(20)9-13)18(26)14-10-16-17(22-11-14)25(4-2)19(21)23-16/h5-7,9-11H,3-4,8,12H2,1-2H3,(H2,21,23)
• InChIKey: DHDCSMUNRAVZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3-chlorophenyl)methyl]-3-ethyl-N-propyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-[(3-chlorophenyl)methyl]-3-ethyl-N-propylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-(3-chlorobenzyl)-3-ethyl-N-propyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3153431
• LogD (pH = 7.4): 3.3504739
• Log P: 3.3509424
• 摩尔折射率: 104.145 cm^3
• 极化性: 39.485794 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.44
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6