2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 654720
• 分子式: C18H18Cl2N4O3
• 平均质量: 409.26652
• 单一同位素质量: 408.07559582
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H18Cl2N4O3/c19-13-3-1-4-14(20)11(13)9-15-22-10-12(18(27)23-15)17(26)21-6-8-24-7-2-5-16(24)25/h1,3-4,10H,2,5-9H2,(H,21,26)(H,22,23,27)
• InChIKey: FTWLJCCXEOWLTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-4-hydroxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.861631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9943926
• LogD (pH = 7.4): 2.9942493
• Log P: 2.994395
• 摩尔折射率: 103.1333 cm^3
• 极化性: 38.755844 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.97
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6