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

• ChemBase编号: 630994
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc([nH]c1=O)C1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-25-9-8-22(11-13-4-2-3-5-15(13)19)18(24)14-10-20-16(12-6-7-12)21-17(14)23/h2-5,10,12H,6-9,11H2,1H3,(H,20,21,23)
• InChIKey: RXNYBMSCIQZXKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.697066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.779662
• LogD (pH = 7.4): 1.7610202
• Log P: 1.7799071
• 摩尔折射率: 94.8997 cm^3
• 极化性: 36.47727 Å^3
• 极化表面积: 71.0 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: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.65
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7