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

• ChemBase编号: 474518
• 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)c1ccc(CN(Cc2ncccc2)C)cc1
• Canonical SMILES: CN(Cc1ccccn1)Cc1ccc(cc1)c1nc(cc(=O)[nH]1)C1CCCC1
• InChI: InChI=1S/C23H26N4O/c1-27(16-20-8-4-5-13-24-20)15-17-9-11-19(12-10-17)23-25-21(14-22(28)26-23)18-6-2-3-7-18/h4-5,8-14,18H,2-3,6-7,15-16H2,1H3,(H,25,26,28)
• InChIKey: SZAAZDHTNPAADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.07451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7892114
• LogD (pH = 7.4): 3.2068946
• Log P: 3.3076622
• 摩尔折射率: 112.7109 cm^3
• 极化性: 42.878395 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

Provided by Chembridge

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