N2,N4-dimethyl-N2-(quinolin-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 484051
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1c(N(Cc2nc3c(cc2)cccc3)C)nccc1NC
• Canonical SMILES: CNc1ccnc(n1)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C16H17N5/c1-17-15-9-10-18-16(20-15)21(2)11-13-8-7-12-5-3-4-6-14(12)19-13/h3-10H,11H2,1-2H3,(H,17,18,20)
• InChIKey: FSUWSDQUQPCCSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N4-dimethyl-N2-(quinolin-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N4-dimethyl-N2-(quinolin-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~4~-dimethyl-N~2~-(quinolin-2-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6466374
• LogD (pH = 7.4): 2.7164283
• Log P: 2.8674006
• 摩尔折射率: 85.6159 cm^3
• 极化性: 32.570885 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.06
• LOG S: -3.85
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 4