2-cyclopropyl-N-methyl-6-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 704049
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N(C(c2n[nH]c(c2)c2ccccc2)C)C)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)C(c1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5O2/c1-12(16-10-17(24-23-16)13-6-4-3-5-7-13)25(2)20(27)15-11-21-18(14-8-9-14)22-19(15)26/h3-7,10-12,14H,8-9H2,1-2H3,(H,23,24)(H,21,22,26)
• InChIKey: YLQJFHRCAUFQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-methyl-6-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-methyl-4-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-methyl-6-oxo-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.945786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7443024
• LogD (pH = 7.4): 1.7337002
• Log P: 1.7444845
• 摩尔折射率: 101.7242 cm^3
• 极化性: 39.77377 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.44
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 5