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

• ChemBase编号: 761847
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: C1(C(=O)NCc2nc(cc(n2)C)O)(N(Cc2ccccc2)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1nc(CNC(=O)C2(Cc3c(C2)cccc3)N(Cc2ccccc2)C)nc(c1)O
• InChI: InChI=1S/C24H26N4O2/c1-17-12-22(29)27-21(26-17)15-25-23(30)24(13-19-10-6-7-11-20(19)14-24)28(2)16-18-8-4-3-5-9-18/h3-12H,13-16H2,1-2H3,(H,25,30)(H,26,27,29)
• InChIKey: ZLWSWSXYUFRKCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.837271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1885831
• LogD (pH = 7.4): 2.9774706
• Log P: 3.8123305
• 摩尔折射率: 117.4649 cm^3
• 极化性: 44.98947 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 3.45
• LOG S: -3.34
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6