2-(furan-2-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 315751
• 分子式: C14H17N3O3S
• 平均质量: 307.36808
• 单一同位素质量: 307.09906242
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)c1occc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)c1ccco1
• InChI: InChI=1S/C14H17N3O3S/c1-21(18,19)12-9-16-14(11-5-3-7-20-11)17-13(12)10-4-2-6-15-8-10/h3,5,7,9-10,15H,2,4,6,8H2,1H3
• InChIKey: YLMQFPUKFNISFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-(furan-2-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-(2-furyl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.535526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.537983
• LogD (pH = 7.4): -1.1477457
• Log P: 0.67318445
• 摩尔折射率: 89.397 cm^3
• 极化性: 31.633226 Å^3
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.28
• LOG S: -0.2
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 3