2-(3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 766101
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C20H28N4/c1-17-14-20(7-9-22-17)24-11-3-10-23(12-13-24)16-19-5-2-4-18(15-19)6-8-21/h2,4-5,7,9,14-15H,3,6,8,10-13,16,21H2,1H3
• InChIKey: CEMYTQOIIIINBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.57949
• LogD (pH = 7.4): -3.0488493
• Log P: 2.0409696
• 摩尔折射率: 101.6777 cm^3
• 极化性: 38.94236 Å^3
• 极化表面积: 45.39 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.51
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 5