2-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide

• ChemBase编号: 335153
• 分子式: C19H17ClN4O
• 平均质量: 352.81748
• 单一同位素质量: 352.10908886
• SMILES: C(=O)(c1c(Cl)cccc1)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H17ClN4O/c1-12-16(11-22-18(23-12)14-7-9-21-10-8-14)13(2)24-19(25)15-5-3-4-6-17(15)20/h3-11,13H,1-2H3,(H,24,25)
• InChIKey: LJALYMOWTCULER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• IUPAC传统名: 2-chloro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• 别名: 2-chloro-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.619658
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.07608
• LogD (pH = 7.4): 3.0787714
• Log P: 3.0788062
• 摩尔折射率: 108.3793 cm^3
• 极化性: 37.667023 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.27
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4