N2,N2,5,6-tetramethyl-N4-[1-(pyridin-3-yl)propan-2-yl]pyrimidine-2,4-diamine

• ChemBase编号: 746040
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(nc(c(c1NC(Cc1cnccc1)C)C)C)N(C)C
• Canonical SMILES: CC(Nc1nc(nc(c1C)C)N(C)C)Cc1cccnc1
• InChI: InChI=1S/C16H23N5/c1-11(9-14-7-6-8-17-10-14)18-15-12(2)13(3)19-16(20-15)21(4)5/h6-8,10-11H,9H2,1-5H3,(H,18,19,20)
• InChIKey: IOKNRNOABZCVHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-[1-(pyridin-3-yl)propan-2-yl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-[1-(pyridin-3-yl)propan-2-yl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-(1-methyl-2-pyridin-3-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): 0.8081359
• LogD (pH = 7.4): 2.3723035
• Log P: 2.7606294
• 摩尔折射率: 88.8664 cm^3
• 极化性: 32.166462 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.26
• LOG S: -2.77
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5