N-[2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 470720
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1([nH]c(=O)cc(n1)CCNC(=O)CC1c2c(CC1)cccc2)C1CC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1cc(=O)[nH]c(n1)C1CC1
• InChI: InChI=1S/C20H23N3O2/c24-18(11-15-8-5-13-3-1-2-4-17(13)15)21-10-9-16-12-19(25)23-20(22-16)14-6-7-14/h1-4,12,14-15H,5-11H2,(H,21,24)(H,22,23,25)
• InChIKey: KRZHXAFEZHWETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-[2-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-[2-(2-cyclopropyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.224468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8133261
• LogD (pH = 7.4): 1.8077059
• Log P: 1.8134227
• 摩尔折射率: 97.1889 cm^3
• 极化性: 36.74782 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.63
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6