5-methyl-N4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 492392
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(c(cnc1N)C)NCc1nc2c(c(n1)C)CCCC2
• Canonical SMILES: Nc1ncc(c(n1)NCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C15H20N6/c1-9-7-18-15(16)21-14(9)17-8-13-19-10(2)11-5-3-4-6-12(11)20-13/h7H,3-6,8H2,1-2H3,(H3,16,17,18,21)
• InChIKey: BCAYWEVEVKPAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-methyl-N4-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidine-2,4-diamine
• 别名: 5-methyl-N~4~-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.23699
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0845605
• LogD (pH = 7.4): 2.1122208
• Log P: 2.2944968
• 摩尔折射率: 85.3547 cm^3
• 极化性: 30.474161 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 2.69
• LOG S: -2.92
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 3