N4,N4,5-trimethyl-N2-[3-(pyridin-4-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 656606
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: n1c(c(cnc1NCCCc1ccncc1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCCc2ccncc2)ncc1C)C
• InChI: InChI=1S/C15H21N5/c1-12-11-18-15(19-14(12)20(2)3)17-8-4-5-13-6-9-16-10-7-13/h6-7,9-11H,4-5,8H2,1-3H3,(H,17,18,19)
• InChIKey: XJIHSRZQIIYUAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,5-trimethyl-N2-[3-(pyridin-4-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4,N4,5-trimethyl-N2-[3-(pyridin-4-yl)propyl]pyrimidine-2,4-diamine
• 别名: N~4~,N~4~,5-trimethyl-N~2~-(3-pyridin-4-ylpropyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.810488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1270745
• LogD (pH = 7.4): 2.520902
• Log P: 2.657253
• 摩尔折射率: 84.4571 cm^3
• 极化性: 30.401928 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: 2.88
• LOG S: -2.34
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 6