N,6-dimethyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-[4-(methylsulfanyl)phenyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 605452
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: C1(=C(NC(=O)NC1c1ccc(SC)cc1)C)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CSc1ccc(cc1)C1NC(=O)NC(=C1C(=O)N(Cc1[nH]cc(n1)C)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-11-9-20-15(21-11)10-24(3)18(25)16-12(2)22-19(26)23-17(16)13-5-7-14(27-4)8-6-13/h5-9,17H,10H2,1-4H3,(H,20,21)(H2,22,23,26)
• InChIKey: NHRDVORTLOHXKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.648237
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.044876006
• LogD (pH = 7.4): 0.56422645
• Log P: 0.5834334
• 摩尔折射率: 107.7766 cm^3
• 极化性: 40.70717 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.41
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5