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

• ChemBase编号: 490957
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCCc1ncccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C18H22N6O/c1-2-24-16-15(23-18(24)19)11-13(12-22-16)17(25)21-10-6-4-8-14-7-3-5-9-20-14/h3,5,7,9,11-12H,2,4,6,8,10H2,1H3,(H2,19,23)(H,21,25)
• InChIKey: SQHGEYIBOJBEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-ethyl-N-[4-(pyridin-2-yl)butyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: 2-amino-3-ethyl-N-[4-(pyridin-2-yl)butyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: 2-amino-3-ethyl-N-(4-pyridin-2-ylbutyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.37393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1096579
• LogD (pH = 7.4): 1.4709471
• Log P: 1.4779333
• 摩尔折射率: 96.5472 cm^3
• 极化性: 36.648254 Å^3
• 极化表面积: 98.72 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: 2
• Log P: 0.8
• LOG S: -2.15
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7