N-benzyl-2-cyclopropyl-N-[(3-methylpyridin-2-yl)methyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 388837
• 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)N(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: Cc1cccnc1CN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c1-15-6-5-11-23-19(15)14-26(13-16-7-3-2-4-8-16)22(28)18-12-24-20(17-9-10-17)25-21(18)27/h2-8,11-12,17H,9-10,13-14H2,1H3,(H,24,25,27)
• InChIKey: RIHHJIXXQMJHHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2674317
• LogD (pH = 7.4): 2.313012
• Log P: 2.324532
• 摩尔折射率: 106.0261 cm^3
• 极化性: 40.64447 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.09
• LOG S: -1.56
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6