2-[methyl(2-phenylethyl)amino]-N-[1-(pyrimidin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 409922
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: C1(C(=O)NC(c2ncncc2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CC(c1ccncn1)NC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H28N4O/c1-19(23-12-14-26-18-27-23)28-24(30)25(16-21-10-6-7-11-22(21)17-25)29(2)15-13-20-8-4-3-5-9-20/h3-12,14,18-19H,13,15-17H2,1-2H3,(H,28,30)
• InChIKey: JJQJLLGGYUOZGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-[1-(pyrimidin-4-yl)ethyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-[1-(pyrimidin-4-yl)ethyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-[1-(4-pyrimidinyl)ethyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.154598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0951936
• LogD (pH = 7.4): 2.8598046
• Log P: 3.8901565
• 摩尔折射率: 119.795 cm^3
• 极化性: 46.24622 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.5
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7