N-[2-(benzylsulfanyl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 448056
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(ncc(C(=O)NCCSCc2ccccc2)cn1)N1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)N1CCCC1)NCCSCc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c23-17(19-8-11-24-14-15-6-2-1-3-7-15)16-12-20-18(21-13-16)22-9-4-5-10-22/h1-3,6-7,12-13H,4-5,8-11,14H2,(H,19,23)
• InChIKey: NHXZQJCKRJFIBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-2-(pyrrolidin-1-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7296863
• LogD (pH = 7.4): 2.7297425
• Log P: 2.7297435
• 摩尔折射率: 100.4007 cm^3
• 极化性: 37.331093 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.53
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7