1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 491394
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: c1(ncc(CN2CC(CN3CCCC3)(O)CCC2)cn1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H30N4OS/c1-2-10-24-17-19-11-16(12-20-17)13-22-9-5-6-18(23,15-22)14-21-7-3-4-8-21/h11-12,23H,2-10,13-15H2,1H3
• InChIKey: QKJQFCIZRXDMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-{[2-(propylthio)pyrimidin-5-yl]methyl}-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.040981
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7515506
• LogD (pH = 7.4): -0.27722344
• Log P: 2.197361
• 摩尔折射率: 102.2449 cm^3
• 极化性: 39.60896 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.71
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7