N-ethyl-6-methyl-4-[2-(methylsulfanyl)ethyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 846785
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: C1(=C(NC(=O)NC1CCSC)C)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CSCCC1NC(=O)NC(=C1C(=O)N(Cc1ccncc1)CC)C
• InChI: InChI=1S/C17H24N4O2S/c1-4-21(11-13-5-8-18-9-6-13)16(22)15-12(2)19-17(23)20-14(15)7-10-24-3/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H2,19,20,23)
• InChIKey: YNJIXVSYNAEWJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-methyl-4-[2-(methylsulfanyl)ethyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-4-methyl-6-[2-(methylsulfanyl)ethyl]-2-oxo-N-(pyridin-4-ylmethyl)-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-ethyl-6-methyl-4-[2-(methylthio)ethyl]-2-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.723044
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.18244639
• LogD (pH = 7.4): 0.290427
• Log P: 0.2920484
• 摩尔折射率: 97.9608 cm^3
• 极化性: 37.176964 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.17
• LOG S: -1.44
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 7