4-ethyl-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 319996
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(nc(cc1N1Cc2c([nH]cn2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H22N6/c1-2-12-9-15(20-16(19-12)21-6-3-4-7-21)22-8-5-13-14(10-22)18-11-17-13/h9,11H,2-8,10H2,1H3,(H,17,18)
• InChIKey: DFJBKRRLFITYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-ethyl-6-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.035462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2293349
• LogD (pH = 7.4): 1.8308977
• Log P: 2.1954334
• 摩尔折射率: 88.9411 cm^3
• 极化性: 32.18256 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.46
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3