4,6-dimethyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 528693
• 分子式: C13H16N6O2S
• 平均质量: 320.37014
• 单一同位素质量: 320.10554478
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1=C(NC(=O)NC1C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C13H16N6O2S/c1-6-10(7(2)16-12(21)15-6)11(20)14-4-9-5-19-13(17-9)22-8(3)18-19/h5-6H,4H2,1-3H3,(H,14,20)(H2,15,16,21)
• InChIKey: MBMWOPGLYGXFPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.502868
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.70991516
• LogD (pH = 7.4): -0.70822823
• Log P: -0.7082036
• 摩尔折射率: 102.8533 cm^3
• 极化性: 30.31384 Å^3
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.98
• LOG S: -2.37
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 3