4-(pyridin-4-yl)-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 757082
• 分子式: C13H15N5
• 平均质量: 241.2917
• 单一同位素质量: 241.13274551
• SMILES: n1c(cc(nc1N)c1ccncc1)N1CCCC1
• Canonical SMILES: Nc1nc(cc(n1)c1ccncc1)N1CCCC1
• InChI: InChI=1S/C13H15N5/c14-13-16-11(10-3-5-15-6-4-10)9-12(17-13)18-7-1-2-8-18/h3-6,9H,1-2,7-8H2,(H2,14,16,17)
• InChIKey: LSOUPLMCCBSKIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.72994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6399157
• LogD (pH = 7.4): 1.7405337
• Log P: 1.8232976
• 摩尔折射率: 72.2591 cm^3
• 极化性: 27.509708 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.07
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 2