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

• ChemBase编号: 363497
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CCn3ncnc3)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C17H23N9O/c1-2-26-15-14(22-17(26)18)9-13(10-20-15)16(27)24-6-3-23(4-7-24)5-8-25-12-19-11-21-25/h9-12H,2-8H2,1H3,(H2,18,22)
• InChIKey: RJTIUPHOSZSQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3427184
• LogD (pH = 7.4): -0.4991481
• Log P: -0.46672502
• 摩尔折射率: 113.6716 cm^3
• 极化性: 37.98884 Å^3
• 极化表面积: 110.99 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: 6
• 质子供体: 1
• Log P: -1.8
• LOG S: -2.05
• 极化表面积: 110.99 Å^2
• 可自由旋转的化学键: 5