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

• ChemBase编号: 553037
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1nc(cc(c1)C)C)C)C1CNCCC1
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H27N5O2S/c1-13-8-14(2)22-16(9-13)12-24(3)19-21-11-17(27(4,25)26)18(23-19)15-6-5-7-20-10-15/h8-9,11,15,20H,5-7,10,12H2,1-4H3
• InChIKey: RJKHPRQQJHBBCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1901214
• LogD (pH = 7.4): -0.58467877
• Log P: 1.3007935
• 摩尔折射率: 107.5358 cm^3
• 极化性: 41.5051 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 1.39
• LOG S: -0.92
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5