2-cyclopropyl-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 536921
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NC(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: Cc1cc(ccc1C)C(c1cccnc1)NC(=O)c1cnc([nH]c1=O)C1CC1
• InChI: InChI=1S/C22H22N4O2/c1-13-5-6-16(10-14(13)2)19(17-4-3-9-23-11-17)25-21(27)18-12-24-20(15-7-8-15)26-22(18)28/h3-6,9-12,15,19H,7-8H2,1-2H3,(H,25,27)(H,24,26,28)
• InChIKey: CRYFXGJJUFUGRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5283263
• LogD (pH = 7.4): 2.5809574
• Log P: 2.5925725
• 摩尔折射率: 106.363 cm^3
• 极化性: 40.563416 Å^3
• 极化表面积: 83.45 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: 1.7
• LOG S: -2.08
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5