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

• ChemBase编号: 819736
• 分子式: C18H17Cl2N5O2
• 平均质量: 406.26588
• 单一同位素质量: 405.07593017
• SMILES: c1(C(=O)N(CCc2c[nH]nc2)C)c(nc(nc1)Cc1c(Cl)cccc1Cl)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl)CCc1c[nH]nc1
• InChI: InChI=1S/C18H17Cl2N5O2/c1-25(6-5-11-8-22-23-9-11)18(27)13-10-21-16(24-17(13)26)7-12-14(19)3-2-4-15(12)20/h2-4,8-10H,5-7H2,1H3,(H,22,23)(H,21,24,26)
• InChIKey: JKOGNLWKTFCDBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.858904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0421243
• LogD (pH = 7.4): 4.042119
• Log P: 4.042268
• 摩尔折射率: 105.8994 cm^3
• 极化性: 39.10873 Å^3
• 极化表面积: 95.0 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: 1.93
• LOG S: -3.81
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6