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

• ChemBase编号: 670034
• 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)N(Cc1c(cncc1)C)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1ccncc1C
• InChI: InChI=1S/C18H25N5O2S/c1-13-9-20-8-6-15(13)12-23(2)18-21-11-16(26(3,24)25)17(22-18)14-5-4-7-19-10-14/h6,8-9,11,14,19H,4-5,7,10,12H2,1-3H3
• InChIKey: KEWKRRBVYGQCDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.604485
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3219287
• LogD (pH = 7.4): -0.79609543
• Log P: 1.0879514
• 摩尔折射率: 103.4665 cm^3
• 极化性: 39.743298 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: 0.93
• LOG S: -0.42
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5