N2,N2,N4,5,6-pentamethyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 373348
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(nc(c(c1N(CCc1ccncc1)C)C)C)N(C)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)CCc1ccncc1
• InChI: InChI=1S/C16H23N5/c1-12-13(2)18-16(20(3)4)19-15(12)21(5)11-8-14-6-9-17-10-7-14/h6-7,9-10H,8,11H2,1-5H3
• InChIKey: WDZZGCPSDDHQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,5,6-pentamethyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,5,6-pentamethyl-N4-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-(2-pyridin-4-ylethyl)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): 1.0180619
• LogD (pH = 7.4): 2.6259503
• Log P: 2.9793203
• 摩尔折射率: 88.6824 cm^3
• 极化性: 32.164894 Å^3
• 极化表面积: 45.15 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: 0
• Log P: 3.05
• LOG S: -2.58
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5