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

• ChemBase编号: 526809
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(nc(cc1NCCc1nc2c(c(n1)C)CCCC2)C)N
• Canonical SMILES: Cc1cc(NCCc2nc(C)c3c(n2)CCCC3)nc(n1)N
• InChI: InChI=1S/C16H22N6/c1-10-9-15(22-16(17)19-10)18-8-7-14-20-11(2)12-5-3-4-6-13(12)21-14/h9H,3-8H2,1-2H3,(H3,17,18,19,22)
• InChIKey: JXGKHMYDXBGBBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.048462
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34748235
• LogD (pH = 7.4): 1.3920585
• Log P: 2.186198
• 摩尔折射率: 89.6044 cm^3
• 极化性: 32.237644 Å^3
• 极化表面积: 89.61 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -3.69
• 极化表面积: 89.61 Å^2
• 可自由旋转的化学键: 4