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

• ChemBase编号: 719807
• 分子式: C17H14Cl2N4O3
• 平均质量: 393.22406
• 单一同位素质量: 392.04429569
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCc1noc(c1)C
• Canonical SMILES: Cc1onc(c1)CNC(=O)c1cnc(nc1O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H14Cl2N4O3/c1-9-5-10(23-26-9)7-21-16(24)12-8-20-15(22-17(12)25)6-11-13(18)3-2-4-14(11)19/h2-5,8H,6-7H2,1H3,(H,21,24)(H,20,22,25)
• InChIKey: UFQKJBDKCZWVML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.848266
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.00408
• LogD (pH = 7.4): 4.003934
• Log P: 4.004084
• 摩尔折射率: 98.6298 cm^3
• 极化性: 36.43127 Å^3
• 极化表面积: 101.14 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: 6
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.47
• 极化表面积: 101.14 Å^2
• 可自由旋转的化学键: 5