N-[2-(benzylsulfanyl)ethyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 464796
• 分子式: C18H21N3OS
• 平均质量: 327.44384
• 单一同位素质量: 327.14053331
• SMILES: c1(c(nc(nc1)C1CC1)C)C(=O)NCCSCc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)NCCSCc1ccccc1
• InChI: InChI=1S/C18H21N3OS/c1-13-16(11-20-17(21-13)15-7-8-15)18(22)19-9-10-23-12-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12H2,1H3,(H,19,22)
• InChIKey: GPCOJNQDYZUQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-2-cyclopropyl-4-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.549453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8406699
• LogD (pH = 7.4): 2.8407652
• Log P: 2.840767
• 摩尔折射率: 95.1002 cm^3
• 极化性: 36.0366 Å^3
• 极化表面积: 54.88 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: 2.59
• LOG S: -3.8
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 7