N2,N2,N4,5,6-pentamethyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 754199
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C15H21N5/c1-11-12(2)17-15(19(3)4)18-14(11)20(5)10-13-7-6-8-16-9-13/h6-9H,10H2,1-5H3
• InChIKey: ZEFFJGANWSWPRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,5,6-pentamethyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,5,6-pentamethyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.96418214
• LogD (pH = 7.4): 2.3615508
• Log P: 2.690659
• 摩尔折射率: 83.9274 cm^3
• 极化性: 30.397919 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.2
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4