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

• ChemBase编号: 518827
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1ncccc1)CC(C)C)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C19H24N6O/c1-4-25-17-16(23-19(25)20)9-14(10-22-17)18(26)24(11-13(2)3)12-15-7-5-6-8-21-15/h5-10,13H,4,11-12H2,1-3H3,(H2,20,23)
• InChIKey: DCDSALGFZNOTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-(2-methylpropyl)-N-(pyridin-2-ylmethyl)imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-isobutyl-N-(pyridin-2-ylmethyl)-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): 1.9223993
• LogD (pH = 7.4): 1.9749743
• Log P: 1.9756699
• 摩尔折射率: 101.1327 cm^3
• 极化性: 38.56179 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.79
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 6