2-cyclopropyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 463650
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cnc([nH]c2=O)C2CC2)ccc1OC
• InChI: InChI=1S/C18H21N3O4/c1-24-14-6-3-11(9-15(14)25-2)7-8-19-17(22)13-10-20-16(12-4-5-12)21-18(13)23/h3,6,9-10,12H,4-5,7-8H2,1-2H3,(H,19,22)(H,20,21,23)
• InChIKey: PYRWKKCCHCXECT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.948181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.97234267
• LogD (pH = 7.4): 0.9617593
• Log P: 0.9724806
• 摩尔折射率: 91.8361 cm^3
• 极化性: 35.261124 Å^3
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.2
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 7