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

• ChemBase编号: 834218
• 分子式: C20H18Cl2N4O2
• 平均质量: 417.28852
• 单一同位素质量: 416.0806812
• SMILES: c1(c(nc(nc1)Cc1c(Cl)cccc1Cl)O)C(=O)NCCCc1ncccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cc1c(Cl)cccc1Cl)NCCCc1ccccn1
• InChI: InChI=1S/C20H18Cl2N4O2/c21-16-7-3-8-17(22)14(16)11-18-25-12-15(20(28)26-18)19(27)24-10-4-6-13-5-1-2-9-23-13/h1-3,5,7-9,12H,4,6,10-11H2,(H,24,27)(H,25,26,28)
• InChIKey: TZSNXKYLFGKXEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.863151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.5679927
• LogD (pH = 7.4): 4.614878
• Log P: 4.6156645
• 摩尔折射率: 109.3356 cm^3
• 极化性: 41.353825 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.53
• LOG S: -3.96
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7