2-(2,3-dihydro-1H-inden-1-yl)-N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]acetamide

• ChemBase编号: 365209
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1c(cc(nc1C)CCNC(=O)CC1c2c(CC1)cccc2)O
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H21N3O2/c1-12-20-15(11-18(23)21-12)8-9-19-17(22)10-14-7-6-13-4-2-3-5-16(13)14/h2-5,11,14H,6-10H2,1H3,(H,19,22)(H,20,21,23)
• InChIKey: GQUPFEOVGCCLEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.8246691
• 摩尔折射率: 88.846 cm^3
• 极化性: 33.794807 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.008531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.824656
• LogD (pH = 7.4): 2.8246584

Provided by Chembridge

• Log P: 2.29
• LOG S: -3.42
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2