2-amino-6-(6-methoxypyridin-3-yl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 531058
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCCC1)c1cnc(cc1)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCCC1)c1ccc(nc1)OC
• InChI: InChI=1S/C20H19N7O/c1-28-18-5-4-13(10-23-18)17-8-15(16(9-21)19(22)26-17)14-11-24-20(25-12-14)27-6-2-3-7-27/h4-5,8,10-12H,2-3,6-7H2,1H3,(H2,22,26)
• InChIKey: HCAXIBXUZRQCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(6-methoxypyridin-3-yl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(6-methoxypyridin-3-yl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 6-amino-6'-methoxy-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.1606
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.5447192
• LogD (pH = 7.4): 2.5457203
• Log P: 2.545733
• 摩尔折射率: 107.7367 cm^3
• 极化性: 41.926266 Å^3
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.32
• LOG S: -5.02
• 极化表面积: 113.84 Å^2
• 可自由旋转的化学键: 4