N-methyl-2-[methyl(2-phenylethyl)amino]-N-(pyrazin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 394873
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: C1(C(=O)N(Cc2nccnc2)C)(Cc2c(C1)cccc2)N(CCc1ccccc1)C
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(CCc1ccccc1)C)Cc1cnccn1
• InChI: InChI=1S/C25H28N4O/c1-28(19-23-18-26-13-14-27-23)24(30)25(16-21-10-6-7-11-22(21)17-25)29(2)15-12-20-8-4-3-5-9-20/h3-11,13-14,18H,12,15-17,19H2,1-2H3
• InChIKey: RFRDOGPCAKVRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(2-phenylethyl)amino]-N-(pyrazin-2-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-methyl-2-[methyl(2-phenylethyl)amino]-N-(pyrazin-2-ylmethyl)-1,3-dihydroindene-2-carboxamide
• 别名: N-methyl-2-[methyl(2-phenylethyl)amino]-N-(2-pyrazinylmethyl)-2-indanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19836228
• LogD (pH = 7.4): 1.957149
• Log P: 3.033234
• 摩尔折射率: 119.2197 cm^3
• 极化性: 46.24292 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.85
• LOG S: -2.55
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7