2-(methylsulfanyl)-6-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 829195
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(C(=O)N(CCc2ccccc2)C(CC)CC)c(=O)[nH]c(nc1)SC
• Canonical SMILES: CCC(N(C(=O)c1cnc([nH]c1=O)SC)CCc1ccccc1)CC
• InChI: InChI=1S/C19H25N3O2S/c1-4-15(5-2)22(12-11-14-9-7-6-8-10-14)18(24)16-13-20-19(25-3)21-17(16)23/h6-10,13,15H,4-5,11-12H2,1-3H3,(H,20,21,23)
• InChIKey: PYYJRUREHUCJPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-6-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-(methylsulfanyl)-4-oxo-N-(pentan-3-yl)-N-(2-phenylethyl)-3H-pyrimidine-5-carboxamide
• 别名: N-(1-ethylpropyl)-2-(methylthio)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.451403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.923621
• LogD (pH = 7.4): 3.891466
• Log P: 3.9240513
• 摩尔折射率: 102.5419 cm^3
• 极化性: 39.529995 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.12
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 8