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

• ChemBase编号: 474554
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: C1(=C(NC(=O)NC1c1c(nc[nH]1)C)C)C(=O)NCCn1nc(c(c1C)CC)C
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)C1=C(C)NC(=O)NC1c1[nH]cnc1C
• InChI: InChI=1S/C19H27N7O2/c1-6-14-10(2)25-26(13(14)5)8-7-20-18(27)15-11(3)23-19(28)24-17(15)16-12(4)21-9-22-16/h9,17H,6-8H2,1-5H3,(H,20,27)(H,21,22)(H2,23,24,28)
• InChIKey: ZZFUENBPXPVFGC-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 12.392899
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.3511659
• LogD (pH = 7.4): -0.6651372
• Log P: -0.6275958
• 摩尔折射率: 118.4347 cm^3
• 极化性: 39.797142 Å^3
• 极化表面积: 116.73 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: 1.3
• LOG S: -3.12
• 极化表面积: 116.73 Å^2
• 可自由旋转的化学键: 6