2-[methyl(2-phenylethyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 521604
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: C1(C(=O)NCc2ncc(nc2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• InChI: InChI=1S/C25H28N4O/c1-19-16-27-23(17-26-19)18-28-24(30)25(14-21-10-6-7-11-22(21)15-25)29(2)13-12-20-8-4-3-5-9-20/h3-11,16-17H,12-15,18H2,1-2H3,(H,28,30)
• InChIKey: HEMMGOHNZXCIRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(2-phenylethyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[methyl(2-phenylethyl)amino]-N-[(5-methylpyrazin-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[methyl(2-phenylethyl)amino]-N-[(5-methyl-2-pyrazinyl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.485229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14568096
• LogD (pH = 7.4): 1.91025
• Log P: 2.940928
• 摩尔折射率: 118.9145 cm^3
• 极化性: 46.165047 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: 3.1
• LOG S: -4.33
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7