2-(3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 714743
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cc(ccc2)CCN)CCC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCCC1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C21H26N4/c1-15-7-8-18-19(12-15)24-21(23-18)20-6-3-11-25(20)14-17-5-2-4-16(13-17)9-10-22/h2,4-5,7-8,12-13,20H,3,6,9-11,14,22H2,1H3,(H,23,24)
• InChIKey: WKIAWRLTGQAZTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[2-(6-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.62015
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6950716
• LogD (pH = 7.4): 0.7312009
• Log P: 3.4363997
• 摩尔折射率: 103.0067 cm^3
• 极化性: 41.233982 Å^3
• 极化表面积: 57.94 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: 2
• Log P: 2.84
• LOG S: -3.06
• 极化表面积: 57.94 Å^2
• 可自由旋转的化学键: 5