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

• ChemBase编号: 478798
• 分子式: C16H21N3
• 平均质量: 255.35804
• 单一同位素质量: 255.17354769
• SMILES: c1(c(nc[nH]1)C)CN(C1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(C1CCCc2c1cccc2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H21N3/c1-12-15(18-11-17-12)10-19(2)16-9-5-7-13-6-3-4-8-14(13)16/h3-4,6,8,11,16H,5,7,9-10H2,1-2H3,(H,17,18)
• InChIKey: GYPMIWKMSKYVTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055456
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.24422957
• LogD (pH = 7.4): 1.5702057
• Log P: 2.5608099
• 摩尔折射率: 78.8189 cm^3
• 极化性: 30.290482 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: 2.77
• LOG S: -2.42
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3