5-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 520478
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)OC
• InChI: InChI=1S/C20H25N3O4/c1-12-16(20(25)22-13(2)21-12)10-19(24)23-8-7-14(11-23)17-9-15(26-3)5-6-18(17)27-4/h5-6,9,14H,7-8,10-11H2,1-4H3,(H,21,22,25)
• InChIKey: BOJHFCDKWCQCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44242507
• LogD (pH = 7.4): 0.4366949
• Log P: 0.4425074
• 摩尔折射率: 102.4419 cm^3
• 极化性: 38.928577 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.46
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5