2,N4-dimethyl-N4-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine

• ChemBase编号: 450804
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: c1(nc(nc(c1)N)C)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: Nc1cc(nc(n1)C)N(Cc1cnc2c(c1)cccc2)C
• InChI: InChI=1S/C16H17N5/c1-11-19-15(17)8-16(20-11)21(2)10-12-7-13-5-3-4-6-14(13)18-9-12/h3-9H,10H2,1-2H3,(H2,17,19,20)
• InChIKey: KWDOAKLSFOBDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,N4-dimethyl-N4-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
• IUPAC传统名: 2,N4-dimethyl-N4-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
• 别名: N,2-dimethyl-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.72208124
• LogD (pH = 7.4): 2.1698322
• Log P: 3.109221
• 摩尔折射率: 85.6366 cm^3
• 极化性: 32.487167 Å^3
• 极化表面积: 67.93 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.35
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 3