N-[(4,6-dimethylpyridin-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 646436
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1c(cc(nc1)C)C)C1CNCCC1
• Canonical SMILES: Cc1ncc(c(c1)C)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C18H25N5O2S/c1-12-7-13(2)20-9-15(12)10-21-18-22-11-16(26(3,24)25)17(23-18)14-5-4-6-19-8-14/h7,9,11,14,19H,4-6,8,10H2,1-3H3,(H,21,22,23)
• InChIKey: IULRJKIFWLUTPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-[(4,6-dimethylpyridin-3-yl)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.543086
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.345055
• LogD (pH = 7.4): -1.3302022
• Log P: 0.5840559
• 摩尔折射率: 103.8232 cm^3
• 极化性: 39.667286 Å^3
• 极化表面积: 96.87 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: 6
• 质子供体: 2
• Log P: 0.04
• LOG S: 0.34
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5