N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 725764
• 分子式: C16H16N6O3S
• 平均质量: 372.40164
• 单一同位素质量: 372.1004594
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1sc(nn1)N)c1ccccc1)C
• Canonical SMILES: Nc1nnc(s1)C(c1ccccc1)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H16N6O3S/c1-21-10(8-11(23)22(2)16(21)25)13(24)18-12(9-6-4-3-5-7-9)14-19-20-15(17)26-14/h3-8,12H,1-2H3,(H2,17,20)(H,18,24)
• InChIKey: YZVKKWHGPSWNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.849323
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 8.579589E-4
• LogD (pH = 7.4): 8.46487E-4
• Log P: 8.6019066E-4
• 摩尔折射率: 97.5893 cm^3
• 极化性: 35.49031 Å^3
• 极化表面积: 121.52 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: 5
• 质子供体: 2
• Log P: 1.3
• LOG S: -3.02
• 极化表面积: 124.9 Å^2
• 可自由旋转的化学键: 4