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

• ChemBase编号: 651344
• 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(Cc1ccc(cc1)CC)CCC)c2)N)CC
• Canonical SMILES: CCCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1ccc(cc1)CC
• InChI: InChI=1S/C21H27N5O/c1-4-11-25(14-16-9-7-15(5-2)8-10-16)20(27)17-12-18-19(23-13-17)26(6-3)21(22)24-18/h7-10,12-13H,4-6,11,14H2,1-3H3,(H2,22,24)
• InChIKey: QMLDLKCVJCSGGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[(4-ethylphenyl)methyl]-N-propyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[(4-ethylphenyl)methyl]-N-propylimidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(4-ethylbenzyl)-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): 3.6692886
• LogD (pH = 7.4): 3.7044194
• Log P: 3.7048876
• 摩尔折射率: 108.9824 cm^3
• 极化性: 41.22645 Å^3
• 极化表面积: 77.04 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: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.73
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7