N,2-dimethyl-6-oxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 456467
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c1-11-18-8-14(15(22)19-11)17(23)21(2)9-13-10-24-16(20-13)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H,18,19,22)
• InChIKey: BVWHQALTCDRRCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.010792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.207849
• LogD (pH = 7.4): 1.1987742
• Log P: 1.2080767
• 摩尔折射率: 101.44 cm^3
• 极化性: 35.29582 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.53
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4