N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 780470
• 分子式: C18H24N6O2S
• 平均质量: 388.48716
• 单一同位素质量: 388.16814504
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCc1nc(cs1)C(C)(C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1[nH]cnc1C)C(=O)NCc1scc(n1)C(C)(C)C)C
• InChI: InChI=1S/C18H24N6O2S/c1-9-13(15(24-17(26)22-9)14-10(2)20-8-21-14)16(25)19-6-12-23-11(7-27-12)18(3,4)5/h7-8,15H,6H2,1-5H3,(H,19,25)(H,20,21)(H2,22,24,26)
• InChIKey: UIXJFOVOFMEDLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-methyl-6-(5-methyl-3H-imidazol-4-yl)-2-oxo-3,6-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-6-methyl-4-(4-methyl-1H-imidazol-5-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.275604
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.47988513
• LogD (pH = 7.4): 0.2037285
• Log P: 0.24124068
• 摩尔折射率: 103.5008 cm^3
• 极化性: 39.101192 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.85
• LOG S: -3.61
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 5