2-[benzyl(methyl)amino]-N-methyl-N-(pyrimidin-4-ylmethyl)-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 535026
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: C1(C(=O)N(Cc2ncncc2)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: CN(C(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C)Cc1ccncn1
• InChI: InChI=1S/C24H26N4O/c1-27(17-22-12-13-25-18-26-22)23(29)24(14-20-10-6-7-11-21(20)15-24)28(2)16-19-8-4-3-5-9-19/h3-13,18H,14-17H2,1-2H3
• InChIKey: HWTVWGXQPNYNOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6025959
• LogD (pH = 7.4): 2.3766606
• Log P: 3.256407
• 摩尔折射率: 115.4428 cm^3
• 极化性: 44.47749 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.59
• LOG S: -1.69
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6