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

• ChemBase编号: 511569
• 分子式: C19H16Cl2N4O2
• 平均质量: 403.26194
• 单一同位素质量: 402.06503113
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCc1cccnc1
• InChI: InChI=1S/C19H16Cl2N4O2/c20-15-4-1-5-16(21)13(15)9-17-24-11-14(19(27)25-17)18(26)23-8-6-12-3-2-7-22-10-12/h1-5,7,10-11H,6,8-9H2,(H,23,26)(H,24,25,27)
• InChIKey: DHAVHFYMYHXFAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.862784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.174145
• LogD (pH = 7.4): 4.264302
• Log P: 4.265774
• 摩尔折射率: 105.1584 cm^3
• 极化性: 39.521496 Å^3
• 极化表面积: 88.0 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: 2.92
• LOG S: -3.33
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6