2-cyclopropyl-5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 632942
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)C(=O)c1cnc([nH]c1=O)C1CC1)OC
• InChI: InChI=1S/C20H23N3O4/c1-26-14-5-6-17(27-2)15(9-14)13-7-8-23(11-13)20(25)16-10-21-18(12-3-4-12)22-19(16)24/h5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3,(H,21,22,24)
• InChIKey: OAYFIWQDILKMGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-cyclopropyl-5-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-3H-pyrimidin-4-one
• 别名: 2-cyclopropyl-5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 8.947184
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0874586
• LogD (pH = 7.4): 1.076851
• Log P: 1.0875967
• 摩尔折射率: 99.4728 cm^3
• 极化性: 38.208652 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: 0.62
• LOG S: -2.42
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5