N-[(6-chloropyridin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

• ChemBase编号: 784051
• 分子式: C14H17ClN4
• 平均质量: 276.76458
• 单一同位素质量: 276.11417424
• SMILES: n1c(cc(nc1CCC)C)NCc1cnc(Cl)cc1
• Canonical SMILES: CCCc1nc(NCc2ccc(nc2)Cl)cc(n1)C
• InChI: InChI=1S/C14H17ClN4/c1-3-4-13-18-10(2)7-14(19-13)17-9-11-5-6-12(15)16-8-11/h5-8H,3-4,9H2,1-2H3,(H,17,18,19)
• InChIKey: XPSOPFFBXWFUIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine
• 别名: N-[(6-chloropyridin-3-yl)methyl]-6-methyl-2-propylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.277145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9926186
• LogD (pH = 7.4): 3.2426016
• Log P: 3.357309
• 摩尔折射率: 79.9952 cm^3
• 极化性: 29.349785 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.04
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5