N4-ethyl-N2-methyl-N2-[2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 767493
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(nccc1NCC)N(CCc1ncccc1)C
• Canonical SMILES: CCNc1ccnc(n1)N(CCc1ccccn1)C
• InChI: InChI=1S/C14H19N5/c1-3-15-13-7-10-17-14(18-13)19(2)11-8-12-6-4-5-9-16-12/h4-7,9-10H,3,8,11H2,1-2H3,(H,15,17,18)
• InChIKey: KWPFHTIREDCOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-methyl-N2-[2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-methyl-N2-[2-(pyridin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-methyl-N~2~-(2-pyridin-2-ylethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6085604
• LogD (pH = 7.4): 1.9198549
• Log P: 2.0858943
• 摩尔折射率: 78.9857 cm^3
• 极化性: 28.638174 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 2.53
• LOG S: -1.94
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6