6-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 604641
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(nc(N[C@H](c2ncccc2C)C)cc(n1)C)c1cnccc1
• Canonical SMILES: Cc1cc(N[C@H](c2ncccc2C)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C18H19N5/c1-12-6-4-9-20-17(12)14(3)22-16-10-13(2)21-18(23-16)15-7-5-8-19-11-15/h4-11,14H,1-3H3,(H,21,22,23)/t14-/m0/s1
• InChIKey: GXKIFDCZRRBRCP-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.275515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7208717
• LogD (pH = 7.4): 3.2119184
• Log P: 3.2234979
• 摩尔折射率: 102.5439 cm^3
• 极化性: 34.97375 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 2.44
• LOG S: -2.21
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4