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

• ChemBase编号: 758947
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1c(C)cccc1)CC(C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1ccccc1C)CC(C)C
• InChI: InChI=1S/C21H27N5O/c1-5-26-19-18(24-21(26)22)10-17(11-23-19)20(27)25(12-14(2)3)13-16-9-7-6-8-15(16)4/h6-11,14H,5,12-13H2,1-4H3,(H2,22,24)
• InChIKey: XLEXYAOGPXKMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-isobutyl-N-(2-methylbenzyl)-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): 3.589693
• LogD (pH = 7.4): 3.6248236
• Log P: 3.6252918
• 摩尔折射率: 108.853 cm^3
• 极化性: 41.227562 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: 2.7
• LOG S: -4.67
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6