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

• ChemBase编号: 711128
• 分子式: C17H15Cl2N5O2
• 平均质量: 392.2393
• 单一同位素质量: 391.06028011
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C17H15Cl2N5O2/c1-9-5-10(24-23-9)7-21-16(25)12-8-20-15(22-17(12)26)6-11-13(18)3-2-4-14(11)19/h2-5,8H,6-7H2,1H3,(H,21,25)(H,23,24)(H,20,22,26)
• InChIKey: YYXUNSDASXGHSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.85187
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.8478491
• LogD (pH = 7.4): 3.8478658
• Log P: 3.8480167
• 摩尔折射率: 100.8752 cm^3
• 极化性: 37.206245 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: 3.04
• LOG S: -4.66
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5