N-[(2,5-dimethylphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine

• ChemBase编号: 674951
• 分子式: C18H22N2
• 平均质量: 266.38068
• 单一同位素质量: 266.17829871
• SMILES: N(C1CC1)(Cc1c(ccc(c1)C)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(c(c1)CN(C1CC1)Cc1ccccn1)C
• InChI: InChI=1S/C18H22N2/c1-14-6-7-15(2)16(11-14)12-20(18-8-9-18)13-17-5-3-4-10-19-17/h3-7,10-11,18H,8-9,12-13H2,1-2H3
• InChIKey: KLYYIXXBPFCUND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• IUPAC传统名: N-[(2,5-dimethylphenyl)methyl]-N-(pyridin-2-ylmethyl)cyclopropanamine
• 别名: N-(2,5-dimethylbenzyl)-N-(pyridin-2-ylmethyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.012364
• LogD (pH = 7.4): 3.645832
• Log P: 3.9953225
• 摩尔折射率: 83.8278 cm^3
• 极化性: 32.615906 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.64
• LOG S: -1.94
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 5