N6-cyclopropyl-N4-methyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4,6-triamine

• ChemBase编号: 498106
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(cc(nc1N)NC1CC1)N(CCc1ccncc1)C
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N(CCc1ccncc1)C
• InChI: InChI=1S/C15H20N6/c1-21(9-6-11-4-7-17-8-5-11)14-10-13(18-12-2-3-12)19-15(16)20-14/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H3,16,18,19,20)
• InChIKey: JWCYYUNVQBEJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N6-cyclopropyl-N4-methyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4,6-triamine
• IUPAC传统名: N6-cyclopropyl-N4-methyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4,6-triamine
• 别名: N~6~-cyclopropyl-N~4~-methyl-N~4~-(2-pyridin-4-ylethyl)pyrimidine-2,4,6-triamine

理论计算性质

JChem

• Acid pKa: 17.056124
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23514117
• LogD (pH = 7.4): 1.7741944
• Log P: 1.930359
• 摩尔折射率: 87.04 cm^3
• 极化性: 30.887026 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -1.98
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 6