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

• ChemBase编号: 713306
• 分子式: C17H17Cl2N5O3
• 平均质量: 410.25458
• 单一同位素质量: 409.07084479
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H17Cl2N5O3/c18-12-2-1-3-13(19)10(12)8-14-22-9-11(16(26)23-14)15(25)20-4-6-24-7-5-21-17(24)27/h1-3,9H,4-8H2,(H,20,25)(H,21,27)(H,22,23,26)
• InChIKey: XNSBEQMCXGJPOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.857231
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6049116
• LogD (pH = 7.4): 2.604767
• Log P: 2.6049142
• 摩尔折射率: 101.8424 cm^3
• 极化性: 38.095108 Å^3
• 极化表面积: 107.45 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: 3
• Log P: 2.07
• LOG S: -3.96
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6