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

• ChemBase编号: 426342
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: C1(=C(NC(=O)NC1c1cnccc1)C)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccnc1)C(=O)N(Cc1csc(n1)C(C)C)C)C
• InChI: InChI=1S/C19H23N5O2S/c1-11(2)17-22-14(10-27-17)9-24(4)18(25)15-12(3)21-19(26)23-16(15)13-6-5-7-20-8-13/h5-8,10-11,16H,9H2,1-4H3,(H2,21,23,26)
• InChIKey: VBODBLHJWSKZJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.69383854
• LogD (pH = 7.4): 0.7574363
• Log P: 0.75832874
• 摩尔折射率: 104.3158 cm^3
• 极化性: 39.58807 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.19
• LOG S: -1.73
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5