2-[(2,6-dichlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 855034
• 分子式: C18H17Cl2N5O2
• 平均质量: 406.26588
• 单一同位素质量: 405.07593017
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H17Cl2N5O2/c1-9-12(10(2)25-24-9)7-22-17(26)13-8-21-16(23-18(13)27)6-11-14(19)4-3-5-15(11)20/h3-5,8H,6-7H2,1-2H3,(H,22,26)(H,24,25)(H,21,23,27)
• InChIKey: YEJCYVLXAPLWLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,6-dichlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-[(2,6-dichlorophenyl)methyl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-(2,6-dichlorobenzyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.855363
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8868039
• LogD (pH = 7.4): 3.8894506
• Log P: 3.8896341
• 摩尔折射率: 105.9889 cm^3
• 极化性: 38.956165 Å^3
• 极化表面积: 103.79 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: 3.5
• LOG S: -5.15
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5