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

• ChemBase编号: 330125
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C1(C(=O)NCc2ncc(nc2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C24H26N4O/c1-18-14-26-22(15-25-18)16-27-23(29)24(12-20-10-6-7-11-21(20)13-24)28(2)17-19-8-4-3-5-9-19/h3-11,14-15H,12-13,16-17H2,1-2H3,(H,27,29)
• InChIKey: NKFJDXBGCBXJGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04382665
• LogD (pH = 7.4): 1.8176649
• Log P: 2.6522667
• 摩尔折射率: 114.1595 cm^3
• 极化性: 44.39604 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.57
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6