2,6-difluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide

• ChemBase编号: 570186
• 分子式: C19H16F2N4O
• 平均质量: 354.3533464
• 单一同位素质量: 354.12921759
• SMILES: C(=O)(c1c(F)cccc1F)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1c(F)cccc1F
• InChI: InChI=1S/C19H16F2N4O/c1-11-14(10-23-18(24-11)13-6-8-22-9-7-13)12(2)25-19(26)17-15(20)4-3-5-16(17)21/h3-10,12H,1-2H3,(H,25,26)
• InChIKey: PZVZNWVMOPXALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• IUPAC传统名: 2,6-difluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}benzamide
• 别名: 2,6-difluoro-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 11.736227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8058329
• LogD (pH = 7.4): 2.8085067
• Log P: 2.8085594
• 摩尔折射率: 104.0073 cm^3
• 极化性: 35.14412 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: 1.58
• LOG S: -5.46
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4