N-methyl-2,4-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 787319
• 分子式: C16H14N4O3S
• 平均质量: 342.37236
• 单一同位素质量: 342.07866133
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(=O)[nH]c1=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H14N4O3S/c1-20(15(22)12-7-17-16(23)19-13(12)21)8-11-9-24-14(18-11)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H2,17,19,21,23)
• InChIKey: ZTPPOHRERAFDDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2,4-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-2,4-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-methyl-2,4-dioxo-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.973757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8616176
• LogD (pH = 7.4): 0.8505638
• Log P: 0.86186963
• 摩尔折射率: 98.0596 cm^3
• 极化性: 33.97606 Å^3
• 极化表面积: 91.4 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: 2
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 98.92 Å^2
• 可自由旋转的化学键: 4