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

• ChemBase编号: 561447
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1ccc(F)cc1)CCCC)c2)N)CC
• Canonical SMILES: CCCCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H24FN5O/c1-3-5-10-25(13-14-6-8-16(21)9-7-14)19(27)15-11-17-18(23-12-15)26(4-2)20(22)24-17/h6-9,11-12H,3-5,10,13H2,1-2H3,(H2,22,24)
• InChIKey: ATSUVLXYZBWJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-butyl-3-ethyl-N-[(4-fluorophenyl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-N-butyl-3-ethyl-N-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-N-butyl-3-ethyl-N-(4-fluorobenzyl)-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): 3.2985692
• LogD (pH = 7.4): 3.3337
• Log P: 3.3341682
• 摩尔折射率: 104.1576 cm^3
• 极化性: 39.120926 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: 2.47
• LOG S: -4.46
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 7