2-(2-{[methyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one

• ChemBase编号: 770353
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1([nH]c(=O)c2c(n1)CCCCC2)c1c(CN(Cc2ccncc2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc2CCCCCc2c(=O)[nH]1)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-27(15-17-11-13-24-14-12-17)16-18-7-5-6-8-19(18)22-25-21-10-4-2-3-9-20(21)23(28)26-22/h5-8,11-14H,2-4,9-10,15-16H2,1H3,(H,25,26,28)
• InChIKey: IMNYEZLEFSFBFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3H,4H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• IUPAC传统名: 2-(2-{[methyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3H,5H,6H,7H,8H,9H-cyclohepta[d]pyrimidin-4-one
• 别名: 2-(2-{[methyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3,5,6,7,8,9-hexahydro-4H-cyclohepta[d]pyrimidin-4-one

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.8349885
• LogD (pH = 7.4): 2.594394
• Log P: 3.041484
• 摩尔折射率: 113.1186 cm^3
• 极化性: 42.87766 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• Acid pKa: 9.051548
• 质子受体: 4
• 里宾斯基五规则: true