2-cyclopropyl-N-methyl-6-oxo-N-[(4-phenoxyphenyl)methyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 774167
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: CN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-25(22(27)19-13-23-20(16-9-10-16)24-21(19)26)14-15-7-11-18(12-8-15)28-17-5-3-2-4-6-17/h2-8,11-13,16H,9-10,14H2,1H3,(H,23,24,26)
• InChIKey: MCKKOCYWIZPIHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.947173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7229867
• LogD (pH = 7.4): 2.7123795
• Log P: 2.7231252
• 摩尔折射率: 105.2922 cm^3
• 极化性: 40.512924 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: 2.33
• LOG S: -3.93
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6