2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(1r,4r)-4-hydroxycyclohexyl]pyrimidine-5-carboxamide

• ChemBase编号: 479571
• 分子式: C18H19Cl2N3O3
• 平均质量: 396.26776
• 单一同位素质量: 395.08034684
• SMILES: c1(C(=O)N[C@@H]2CC[C@H](CC2)O)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C18H19Cl2N3O3/c19-14-2-1-3-15(20)12(14)8-16-21-9-13(18(26)23-16)17(25)22-10-4-6-11(24)7-5-10/h1-3,9-11,24H,4-8H2,(H,22,25)(H,21,23,26)/t10-,11-
• InChIKey: CMTOPKHLYGLOOU-XYPYZODXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.862984
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8525462
• LogD (pH = 7.4): 3.8524036
• Log P: 3.8525488
• 摩尔折射率: 100.6314 cm^3
• 极化性: 38.13366 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.75
• LOG S: -4.44
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4