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

• ChemBase编号: 397024
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1c(C)cccc1)CCOC)c2)N)CC
• Canonical SMILES: COCCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1ccccc1C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-18-17(23-20(25)21)11-16(12-22-18)19(26)24(9-10-27-3)13-15-8-6-5-7-14(15)2/h5-8,11-12H,4,9-10,13H2,1-3H3,(H2,21,23)
• InChIKey: SXQVDGJUQLGPFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2984166
• LogD (pH = 7.4): 2.3335447
• Log P: 2.3340132
• 摩尔折射率: 106.1523 cm^3
• 极化性: 40.07628 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.25
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7