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

• ChemBase编号: 636256
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1cn(cc1)CCCN(Cc1cc2c(nc1)cccc2)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1cnc2c(c1)cccc2)CCCn1cncc1
• InChI: InChI=1S/C22H23N5/c1-2-7-22-21(6-1)13-20(15-25-22)17-27(16-19-5-3-8-23-14-19)11-4-10-26-12-9-24-18-26/h1-3,5-9,12-15,18H,4,10-11,16-17H2
• InChIKey: KTZRNEUOMSAKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl](pyridin-3-ylmethyl)(quinolin-3-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl](pyridin-3-ylmethyl)(quinolin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(pyridin-3-ylmethyl)-N-(quinolin-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): -0.6473895
• LogD (pH = 7.4): 1.591333
• Log P: 2.5459845
• 摩尔折射率: 107.7836 cm^3
• 极化性: 42.765076 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: 2.39
• LOG S: -1.54
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8