3-ethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine

• ChemBase编号: 329822
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCC(CC1)CCn1nccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N7O/c1-2-26-17-16(23-19(26)20)12-15(13-21-17)18(27)24-9-4-14(5-10-24)6-11-25-8-3-7-22-25/h3,7-8,12-14H,2,4-6,9-11H2,1H3,(H2,20,23)
• InChIKey: QNDVKLFKJUNMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-({4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-3H-imidazo[4,5-b]pyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1723098
• LogD (pH = 7.4): 1.2075822
• Log P: 1.2080524
• 摩尔折射率: 115.3754 cm^3
• 极化性: 39.156776 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 5