6-cyclopentyl-2-(3-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 553988
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c([nH]c(=O)cc1C1CCCC1)c1cc(CN(Cc2cnccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccnc1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C1CCCC1
• InChI: InChI=1S/C23H26N4O/c1-27(16-18-7-5-11-24-14-18)15-17-6-4-10-20(12-17)23-25-21(13-22(28)26-23)19-8-2-3-9-19/h4-7,10-14,19H,2-3,8-9,15-16H2,1H3,(H,25,26,28)
• InChIKey: NTJVBBYVDGKIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 42.87759 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.097408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9390868
• LogD (pH = 7.4): 2.6813776
• Log P: 3.023716
• 摩尔折射率: 113.2331 cm^3

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.17