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

• ChemBase编号: 380112
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCC(N3CCCC3)CC2)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H31N5O2S/c1-27(25,26)17-14-21-19(22-18(17)15-5-4-8-20-13-15)24-11-6-16(7-12-24)23-9-2-3-10-23/h14-16,20H,2-13H2,1H3
• InChIKey: RGLANQOSMFQHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.604645
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.2739267
• LogD (pH = 7.4): -2.24434
• Log P: 0.500333
• 摩尔折射率: 108.9617 cm^3
• 极化性: 42.245644 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: 1.22
• LOG S: -2.1
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4