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

• ChemBase编号: 582315
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)CC1CC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)CC1CC1
• InChI: InChI=1S/C14H21N3O2S/c1-20(18,19)12-9-16-13(7-10-4-5-10)17-14(12)11-3-2-6-15-8-11/h9-11,15H,2-8H2,1H3
• InChIKey: BINVJJKPBXOXTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.557142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5390403
• LogD (pH = 7.4): -1.1683569
• Log P: 0.68095446
• 摩尔折射率: 78.1937 cm^3
• 极化性: 31.029219 Å^3
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.31
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 4