N-(furan-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 825322
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1occc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1ccco1
• InChI: InChI=1S/C15H20N4O3S/c1-23(20,21)13-10-18-15(17-9-12-5-3-7-22-12)19-14(13)11-4-2-6-16-8-11/h3,5,7,10-11,16H,2,4,6,8-9H2,1H3,(H,17,18,19)
• InChIKey: NSPHBLUJTUXNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-(2-furylmethyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.6303625
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9174163
• LogD (pH = 7.4): -1.6628636
• Log P: 0.21718343
• 摩尔折射率: 88.7383 cm^3
• 极化性: 33.941853 Å^3
• 极化表面积: 97.12 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: -0.23
• LOG S: -0.45
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5