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

• ChemBase编号: 769157
• 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(CN2CCN(c3ccccc3)CCC2)cccc1
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)c1ccccc1CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-18-16-22(28)25-23(24-18)21-11-6-5-8-19(21)17-26-12-7-13-27(15-14-26)20-9-3-2-4-10-20/h2-6,8-11,16H,7,12-15,17H2,1H3,(H,24,25,28)
• InChIKey: QUZQABBKYWFMHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.346801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.088096604
• LogD (pH = 7.4): 1.6758604
• Log P: 2.76006
• 摩尔折射率: 115.796 cm^3
• 极化性: 43.08332 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4