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

• ChemBase编号: 375911
• 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)NCc1sc(nc1C)CCC
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C1=C(C)NC(=O)NC1c1[nH]cnc1C)C
• InChI: InChI=1S/C18H24N6O2S/c1-5-6-13-22-9(2)12(27-13)7-19-17(25)14-10(3)23-18(26)24-16(14)15-11(4)20-8-21-15/h8,16H,5-7H2,1-4H3,(H,19,25)(H,20,21)(H2,23,24,26)
• InChIKey: LBNAAZRDFATVNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.378728
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.95308715
• LogD (pH = 7.4): -0.2683782
• Log P: -0.23085354
• 摩尔折射率: 103.9241 cm^3
• 极化性: 39.022305 Å^3
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.44
• LOG S: -3.26
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6