N,6-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 537096
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: n1c(nc(cc1N(Cc1c(cncc1)C)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N(Cc1ccncc1C)C
• InChI: InChI=1S/C18H19N5/c1-13-10-20-8-6-16(13)12-23(3)17-9-14(2)21-18(22-17)15-5-4-7-19-11-15/h4-11H,12H2,1-3H3
• InChIKey: RJXCDMSBPDLMQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: N,6-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: N,6-dimethyl-N-[(3-methylpyridin-4-yl)methyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.447301
• LogD (pH = 7.4): 3.1700745
• Log P: 3.185683
• 摩尔折射率: 102.807 cm^3
• 极化性: 34.972603 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.29
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4