2-[benzyl(methyl)amino]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 771560
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: C1(C(=O)NCc2nc(cc(n2)C)C)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1cc(C)nc(n1)CNC(=O)C1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C25H28N4O/c1-18-13-19(2)28-23(27-18)16-26-24(30)25(14-21-11-7-8-12-22(21)15-25)29(3)17-20-9-5-4-6-10-20/h4-13H,14-17H2,1-3H3,(H,26,30)
• InChIKey: ZRKMWFVCYGQAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl(methyl)amino]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-[benzyl(methyl)amino]-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-[benzyl(methyl)amino]-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.930205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.041881
• LogD (pH = 7.4): 2.8313391
• Log P: 3.6661339
• 摩尔折射率: 119.762 cm^3
• 极化性: 46.16422 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: 3.33
• LOG S: -3.98
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6