N4-{[1-(dimethylamino)cyclohexyl]methyl}-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 734173
• 分子式: C14H25N5
• 平均质量: 263.3818
• 单一同位素质量: 263.21099583
• SMILES: n1c(c(cnc1N)C)NCC1(N(C)C)CCCCC1
• Canonical SMILES: Nc1ncc(c(n1)NCC1(CCCCC1)N(C)C)C
• InChI: InChI=1S/C14H25N5/c1-11-9-16-13(15)18-12(11)17-10-14(19(2)3)7-5-4-6-8-14/h9H,4-8,10H2,1-3H3,(H3,15,16,17,18)
• InChIKey: HPMZBTKULZTLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{[1-(dimethylamino)cyclohexyl]methyl}-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{[1-(dimethylamino)cyclohexyl]methyl}-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-{[1-(dimethylamino)cyclohexyl]methyl}-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.645908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.46395
• LogD (pH = 7.4): -0.31760368
• Log P: 2.2219362
• 摩尔折射率: 81.8401 cm^3
• 极化性: 29.949274 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 2.79
• LOG S: -1.81
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4