N4-methyl-N6-(propan-2-yl)-N4-(pyridin-3-ylmethyl)pyrimidine-2,4,6-triamine

• ChemBase编号: 846617
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(cc(nc1N)NC(C)C)N(Cc1cnccc1)C
• Canonical SMILES: CC(Nc1cc(nc(n1)N)N(Cc1cccnc1)C)C
• InChI: InChI=1S/C14H20N6/c1-10(2)17-12-7-13(19-14(15)18-12)20(3)9-11-5-4-6-16-8-11/h4-8,10H,9H2,1-3H3,(H3,15,17,18,19)
• InChIKey: WAWNSQTYLRCEMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N6-(propan-2-yl)-N4-(pyridin-3-ylmethyl)pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-isopropyl-N4-methyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4,6-triamine
• 别名: N~6~-isopropyl-N~4~-methyl-N~4~-(pyridin-3-ylmethyl)pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.050564
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49748227
• LogD (pH = 7.4): 1.808143
• Log P: 1.9495163
• 摩尔折射率: 84.2412 cm^3
• 极化性: 29.847832 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.02
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5