6-propyl-2-(2-{[4-(pyrimidin-2-yl)-1,4-diazepan-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 751723
• 分子式: C23H28N6O
• 平均质量: 404.50802
• 单一同位素质量: 404.23245955
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1c(CN2CCN(c3ncccn3)CCC2)cccc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN(CC1)c1ncccn1
• InChI: InChI=1S/C23H28N6O/c1-2-7-19-16-21(30)27-22(26-19)20-9-4-3-8-18(20)17-28-12-6-13-29(15-14-28)23-24-10-5-11-25-23/h3-5,8-11,16H,2,6-7,12-15,17H2,1H3,(H,26,27,30)
• InChIKey: CYASSMWTAAJGFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.157032
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.17025691
• LogD (pH = 7.4): 1.9204313
• Log P: 2.672834
• 摩尔折射率: 121.5313 cm^3
• 极化性: 44.95881 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.93
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6