6-methyl-2-(2-{[3-(pyridin-3-ylmethyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 333291
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1([nH]c(=O)cc(n1)C)c1c(CN2CC(Cc3cnccc3)CCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCC(C1)Cc1cccnc1
• InChI: InChI=1S/C23H26N4O/c1-17-12-22(28)26-23(25-17)21-9-3-2-8-20(21)16-27-11-5-7-19(15-27)13-18-6-4-10-24-14-18/h2-4,6,8-10,12,14,19H,5,7,11,13,15-16H2,1H3,(H,25,26,28)
• InChIKey: WTPOUYVPOVRVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(2-{[3-(pyridin-3-ylmethyl)piperidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-methyl-2-(2-{[3-(pyridin-3-ylmethyl)piperidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-methyl-2-(2-{[3-(pyridin-3-ylmethyl)piperidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.834921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3953238
• LogD (pH = 7.4): 1.2033683
• Log P: 2.3850331
• 摩尔折射率: 113.5347 cm^3
• 极化性: 42.80318 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.74
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5