2-methyl-6-(piperidin-3-yl)-N-[2-(pyridine-2-sulfonyl)ethyl]pyrimidin-4-amine

• ChemBase编号: 586519
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(c1ncccc1)CCNc1nc(nc(c1)C1CNCCC1)C
• Canonical SMILES: Cc1nc(NCCS(=O)(=O)c2ccccn2)cc(n1)C1CCCNC1
• InChI: InChI=1S/C17H23N5O2S/c1-13-21-15(14-5-4-7-18-12-14)11-16(22-13)19-9-10-25(23,24)17-6-2-3-8-20-17/h2-3,6,8,11,14,18H,4-5,7,9-10,12H2,1H3,(H,19,21,22)
• InChIKey: DMXOXBGMHPAEHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(piperidin-3-yl)-N-[2-(pyridine-2-sulfonyl)ethyl]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-6-(piperidin-3-yl)-N-[2-(pyridine-2-sulfonyl)ethyl]pyrimidin-4-amine
• 别名: 2-methyl-6-piperidin-3-yl-N-[2-(pyridin-2-ylsulfonyl)ethyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.796549
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.227762
• LogD (pH = 7.4): -0.8231598
• Log P: 1.2585735
• 摩尔折射率: 98.4757 cm^3
• 极化性: 37.90904 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.91
• LOG S: -2.46
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 6