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

• ChemBase编号: 509243
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1nccc(c1)C)C1CNCCC1
• Canonical SMILES: Cc1ccnc(c1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O2S/c1-12-5-7-19-14(8-12)10-20-17-21-11-15(25(2,23)24)16(22-17)13-4-3-6-18-9-13/h5,7-8,11,13,18H,3-4,6,9-10H2,1-2H3,(H,20,21,22)
• InChIKey: SJRDLUUTULEYGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.88711
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6055775
• LogD (pH = 7.4): -1.3460279
• Log P: 0.53415763
• 摩尔折射率: 98.7095 cm^3
• 极化性: 37.90598 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: -0.42
• LOG S: 0.44
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 5