5-methanesulfonyl-4-(piperidin-3-yl)-2-[4-(propan-2-yl)piperazin-1-yl]pyrimidine

• ChemBase编号: 386278
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCN(CC2)C(C)C)nc1)C1CNCCC1
• Canonical SMILES: CC(N1CCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H29N5O2S/c1-13(2)21-7-9-22(10-8-21)17-19-12-15(25(3,23)24)16(20-17)14-5-4-6-18-11-14/h12-14,18H,4-11H2,1-3H3
• InChIKey: SSBMWMLWHCCCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-2-[4-(propan-2-yl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-(4-isopropylpiperazin-1-yl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-(4-isopropylpiperazin-1-yl)-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.604322
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2197666
• LogD (pH = 7.4): -1.2165174
• Log P: 0.68823195
• 摩尔折射率: 101.1871 cm^3
• 极化性: 39.293095 Å^3
• 极化表面积: 78.43 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.68
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4