N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydro-1H-inden-2-amine

• ChemBase编号: 353501
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: c1(c(nc[nH]1)C)CN(C1Cc2c(C1)cccc2)C
• Canonical SMILES: CN(C1Cc2c(C1)cccc2)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H19N3/c1-11-15(17-10-16-11)9-18(2)14-7-12-5-3-4-6-13(12)8-14/h3-6,10,14H,7-9H2,1-2H3,(H,16,17)
• InChIKey: VCFZGSXVDYUFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3-dihydro-1H-inden-2-amine
• IUPAC传统名: N-methyl-N-[(5-methyl-3H-imidazol-4-yl)methyl]-2,3-dihydro-1H-inden-2-amine
• 别名: 2,3-dihydro-1H-inden-2-yl(methyl)[(4-methyl-1H-imidazol-5-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.055685
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1681154
• LogD (pH = 7.4): 0.5950414
• Log P: 1.9603337
• 摩尔折射率: 74.3719 cm^3
• 极化性: 28.367191 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.67
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3