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

• ChemBase编号: 832946
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(c3nc(ccc3)C)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C19H23N7O/c1-3-26-17-15(23-19(26)20)11-14(12-21-17)18(27)25-9-7-24(8-10-25)16-6-4-5-13(2)22-16/h4-6,11-12H,3,7-10H2,1-2H3,(H2,20,23)
• InChIKey: UGTPSFMKZGLZGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15660648
• LogD (pH = 7.4): 1.1835575
• Log P: 1.3894892
• 摩尔折射率: 104.7517 cm^3
• 极化性: 38.907814 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.01
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3