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

• ChemBase编号: 831975
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C17H19N5O2/c1-11-15(12(2)21-17(24)20-11)16(23)18-10-13-6-3-4-7-14(13)22-9-5-8-19-22/h3-9,11H,10H2,1-2H3,(H,18,23)(H2,20,21,24)
• InChIKey: QMTKHZNQUSLWAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.709044
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.3635697
• LogD (pH = 7.4): 0.3636243
• Log P: 0.36362693
• 摩尔折射率: 91.7454 cm^3
• 极化性: 34.72077 Å^3
• 极化表面积: 88.05 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: 3
• 质子供体: 3
• Log P: 1.95
• LOG S: -3.24
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 4