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

• ChemBase编号: 619577
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(CC1)CCN1CCCC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCN(CC1)CCN1CCCC1
• InChI: InChI=1S/C19H29N7O/c1-2-26-17-16(22-19(26)20)13-15(14-21-17)18(27)25-11-9-24(10-12-25)8-7-23-5-3-4-6-23/h13-14H,2-12H2,1H3,(H2,20,22)
• InChIKey: GQKMPJNEUCBKKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-3H-imidazo[4,5-b]pyridin-2-amine
• IUPAC传统名: 3-ethyl-6-{4-[2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}imidazo[4,5-b]pyridin-2-amine
• 别名: 3-ethyl-6-{[4-(2-pyrrolidin-1-ylethyl)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): -3.020881
• LogD (pH = 7.4): -1.7169313
• Log P: 0.4146557
• 摩尔折射率: 107.0652 cm^3
• 极化性: 40.675293 Å^3
• 极化表面积: 83.52 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: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.03
• 极化表面积: 83.52 Å^2
• 可自由旋转的化学键: 5