2,6-dimethyl-5-[2-oxo-2-(4-phenylazepan-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 781694
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(c2ccccc2)CCC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-14-18(20(25)22-15(2)21-14)13-19(24)23-11-6-9-17(10-12-23)16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,21,22,25)
• InChIKey: CEGOVMZYWFOORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5689368
• LogD (pH = 7.4): 1.5632209
• Log P: 1.5690335
• 摩尔折射率: 98.7945 cm^3
• 极化性: 37.553474 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.21
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3