[3-(1H-imidazol-1-yl)propyl](pyridin-2-ylmethyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 775361
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1cn(cc1)CCCN(Cc1cnccc1)Cc1ncccc1
• Canonical SMILES: c1ccc(nc1)CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C18H21N5/c1-2-8-21-18(6-1)15-23(14-17-5-3-7-19-13-17)11-4-10-22-12-9-20-16-22/h1-3,5-9,12-13,16H,4,10-11,14-15H2
• InChIKey: DSHJEATUVKDVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl](pyridin-2-ylmethyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl](pyridin-2-ylmethyl)(pyridin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(pyridin-2-ylmethyl)-N-(pyridin-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9292014
• LogD (pH = 7.4): 0.9915381
• Log P: 1.2521294
• 摩尔折射率: 91.1832 cm^3
• 极化性: 35.192574 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: 0.01
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8