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

• ChemBase编号: 669318
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN2CCC(CC2)c2ccncc2)cc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H24N4O/c1-16-14-21(27)25-22(24-16)20-4-2-17(3-5-20)15-26-12-8-19(9-13-26)18-6-10-23-11-7-18/h2-7,10-11,14,19H,8-9,12-13,15H2,1H3,(H,24,25,27)
• InChIKey: HNYWJPYMZVVQFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.290499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7050753
• LogD (pH = 7.4): 1.0504605
• Log P: 2.0806813
• 摩尔折射率: 109.0107 cm^3
• 极化性: 40.956173 Å^3
• 极化表面积: 57.59 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: 2.25
• LOG S: -2.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4