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

• ChemBase编号: 596364
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)Cn1c(C)cc(nc1=O)C)OC
• InChI: InChI=1S/C20H25N3O4/c1-13-9-14(2)23(20(25)21-13)12-19(24)22-8-7-15(11-22)17-10-16(26-3)5-6-18(17)27-4/h5-6,9-10,15H,7-8,11-12H2,1-4H3
• InChIKey: JTZLQRCTWIJYLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.221807
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74304193
• LogD (pH = 7.4): 0.743042
• Log P: 0.743042
• 摩尔折射率: 103.0053 cm^3
• 极化性: 38.928577 Å^3
• 极化表面积: 71.44 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: 0
• Log P: 1.32
• LOG S: -3.04
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5