4-(6-methoxypyridin-3-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 780804
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1c(cc(nc1N)c1cnc(cc1)OC)N1CCCC1
• Canonical SMILES: COc1ccc(cn1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C14H17N5O/c1-20-13-5-4-10(9-16-13)11-8-12(18-14(15)17-11)19-6-2-3-7-19/h4-5,8-9H,2-3,6-7H2,1H3,(H2,15,17,18)
• InChIKey: XRTBAMXRZWNGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-3-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(6-methoxypyridin-3-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• 别名: 4-(6-methoxypyridin-3-yl)-6-pyrrolidin-1-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.702847
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.190587
• LogD (pH = 7.4): 2.1978428
• Log P: 2.260084
• 摩尔折射率: 79.0358 cm^3
• 极化性: 30.021978 Å^3
• 极化表面积: 77.16 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: 1.89
• LOG S: -2.79
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 3