2-ethyl-6-methyl-5-[2-oxo-2-(4-phenyl-1,4-diazepan-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 550324
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-3-18-21-15(2)17(20(26)22-18)14-19(25)24-11-7-10-23(12-13-24)16-8-5-4-6-9-16/h4-6,8-9H,3,7,10-14H2,1-2H3,(H,21,22,26)
• InChIKey: KCOZIJXTUUTLAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.187871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2683444
• LogD (pH = 7.4): 1.3446394
• Log P: 1.3520111
• 摩尔折射率: 103.4488 cm^3
• 极化性: 38.69745 Å^3
• 极化表面积: 65.01 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: 2.08
• LOG S: -3.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4