1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase编号: 510015
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: C1(C(=O)NC)CN(Cc2cnc(nc2)SCCCC)CC1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCC(C1)C(=O)NC
• InChI: InChI=1S/C15H24N4OS/c1-3-4-7-21-15-17-8-12(9-18-15)10-19-6-5-13(11-19)14(20)16-2/h8-9,13H,3-7,10-11H2,1-2H3,(H,16,20)
• InChIKey: GEDKNVWYAXDRBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• IUPAC传统名: 1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• 别名: 1-{[2-(butylthio)pyrimidin-5-yl]methyl}-N-methylpyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.054185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49091455
• LogD (pH = 7.4): 1.2227588
• Log P: 1.7194393
• 摩尔折射率: 88.2385 cm^3
• 极化性: 33.87543 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7