N4-[3-(dimethylamino)-1-phenylpropyl]-5-methylpyrimidine-2,4-diamine

• ChemBase编号: 681225
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(NC(CCN(C)C)c2ccccc2)c(cnc1N)C
• Canonical SMILES: CN(CCC(c1ccccc1)Nc1nc(N)ncc1C)C
• InChI: InChI=1S/C16H23N5/c1-12-11-18-16(17)20-15(12)19-14(9-10-21(2)3)13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3,(H3,17,18,19,20)
• InChIKey: HSHXNRDSAYHVKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(dimethylamino)-1-phenylpropyl]-5-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(dimethylamino)-1-phenylpropyl]-5-methylpyrimidine-2,4-diamine
• 别名: N~4~-[3-(dimethylamino)-1-phenylpropyl]-5-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.612371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2006347
• LogD (pH = 7.4): 0.37315336
• Log P: 2.343097
• 摩尔折射率: 90.0845 cm^3
• 极化性: 32.91195 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -1.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6