1,3-dimethyl-2,6-dioxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 786092
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=c1cc(C(=O)NCc2ccc(cc2)n2cccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C17H17N5O3/c1-20-14(10-15(23)21(2)17(20)25)16(24)18-11-12-4-6-13(7-5-12)22-9-3-8-19-22/h3-10H,11H2,1-2H3,(H,18,24)
• InChIKey: GHJBXPRCESEACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.803851
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44665545
• LogD (pH = 7.4): 0.44671196
• Log P: 0.4467127
• 摩尔折射率: 92.7612 cm^3
• 极化性: 34.81468 Å^3
• 极化表面积: 87.54 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: 1
• Log P: 1.06
• LOG S: -2.58
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 4