5,6-dimethyl-2-{4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 407293
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN2CCN(c3ccccc3)CCC2)cc1
• Canonical SMILES: Cc1c(C)nc([nH]c1=O)c1ccc(cc1)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-18-19(2)25-23(26-24(18)29)21-11-9-20(10-12-21)17-27-13-6-14-28(16-15-27)22-7-4-3-5-8-22/h3-5,7-12H,6,13-17H2,1-2H3,(H,25,26,29)
• InChIKey: JOLQBCXRTIMJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-{4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-2-{4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenyl}-3H-pyrimidin-4-one
• 别名: 5,6-dimethyl-2-{4-[(4-phenyl-1,4-diazepan-1-yl)methyl]phenyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.282943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52659446
• LogD (pH = 7.4): 2.1496599
• Log P: 3.1851215
• 摩尔折射率: 120.1531 cm^3
• 极化性: 44.92791 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: 3.49
• LOG S: -5.01
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4