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

• ChemBase编号: 730314
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1c(nns1)C(C)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C13H19N5O2S/c1-6(2)11-9(21-18-17-11)5-14-12(19)10-7(3)15-13(20)16-8(10)4/h6-7H,5H2,1-4H3,(H,14,19)(H2,15,16,20)
• InChIKey: LGFBAMGCIBZWJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.562079
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.37387657
• LogD (pH = 7.4): 0.37387508
• Log P: 0.37387776
• 摩尔折射率: 81.2587 cm^3
• 极化性: 30.119648 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.48
• LOG S: -2.72
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4