N4-methyl-6-(2-methylquinolin-5-yl)pyrimidine-2,4-diamine

• ChemBase编号: 364185
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: n1c(nc(cc1NC)c1c2c(nc(cc2)C)ccc1)N
• Canonical SMILES: CNc1nc(N)nc(c1)c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C15H15N5/c1-9-6-7-11-10(4-3-5-12(11)18-9)13-8-14(17-2)20-15(16)19-13/h3-8H,1-2H3,(H3,16,17,19,20)
• InChIKey: IVAIKHOYYVMTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-6-(2-methylquinolin-5-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-methyl-6-(2-methylquinolin-5-yl)pyrimidine-2,4-diamine
• 别名: N~4~-methyl-6-(2-methylquinolin-5-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.747974
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9737243
• LogD (pH = 7.4): 2.1875157
• Log P: 2.2889316
• 摩尔折射率: 81.153 cm^3
• 极化性: 32.058933 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -3.6
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 2