2-[(2,6-dichlorophenyl)methyl]-4-hydroxy-N-[(2S)-2-hydroxypropyl]pyrimidine-5-carboxamide

• ChemBase编号: 510836
• 分子式: C15H15Cl2N3O3
• 平均质量: 356.2039
• 单一同位素质量: 355.04904672
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NC[C@@H](O)C
• Canonical SMILES: C[C@@H](CNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)O
• InChI: InChI=1S/C15H15Cl2N3O3/c1-8(21)6-19-14(22)10-7-18-13(20-15(10)23)5-9-11(16)3-2-4-12(9)17/h2-4,7-8,21H,5-6H2,1H3,(H,19,22)(H,18,20,23)/t8-/m0/s1
• InChIKey: ZPBBKYATCIWNSC-QMMMGPOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.86009
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.2179472
• LogD (pH = 7.4): 3.2178037
• Log P: 3.2179499
• 摩尔折射率: 88.6588 cm^3
• 极化性: 33.367275 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.25
• LOG S: -3.72
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5