N4-ethyl-N2,N4-dimethyl-N2-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 498107
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(N(Cc2cnccc2)C)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N(Cc1cccnc1)C)C
• InChI: InChI=1S/C14H19N5/c1-4-18(2)13-7-9-16-14(17-13)19(3)11-12-6-5-8-15-10-12/h5-10H,4,11H2,1-3H3
• InChIKey: IKBCKGWGAJJMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2,N4-dimethyl-N2-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2,N4-dimethyl-N2-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~,N~4~-dimethyl-N~2~-(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): 1.1591462
• LogD (pH = 7.4): 2.2770233
• Log P: 2.4026754
• 摩尔折射率: 79.0433 cm^3
• 极化性: 28.71118 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: 2.3
• LOG S: -1.74
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 5