2-cyclopropyl-N-[(2-methylphenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 832282
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1c(C)cccc1)CC1OCCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N(Cc1ccccc1C)CC1CCCO1
• InChI: InChI=1S/C21H25N3O3/c1-14-5-2-3-6-16(14)12-24(13-17-7-4-10-27-17)21(26)18-11-22-19(15-8-9-15)23-20(18)25/h2-3,5-6,11,15,17H,4,7-10,12-13H2,1H3,(H,22,23,25)
• InChIKey: OZVVEJPOSFEFSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-N-[(2-methylphenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-N-[(2-methylphenyl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-N-(2-methylbenzyl)-6-oxo-N-(tetrahydrofuran-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.947063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1547084
• LogD (pH = 7.4): 2.1441
• Log P: 2.1548483
• 摩尔折射率: 102.3473 cm^3
• 极化性: 39.28928 Å^3
• 极化表面积: 71.0 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: 0.86
• LOG S: -2.61
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6