[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 404114
• 分子式: C22H23N5
• 平均质量: 357.45152
• 单一同位素质量: 357.19534576
• SMILES: n1cn(cc1)CCCN(Cc1c2c(ncc1)cccc2)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)CN(Cc1ccnc2c1cccc2)CCCn1ccnc1
• InChI: InChI=1S/C22H23N5/c1-2-5-22-21(4-1)20(8-11-25-22)17-27(16-19-6-9-23-10-7-19)14-3-13-26-15-12-24-18-26/h1-2,4-12,15,18H,3,13-14,16-17H2
• InChIKey: GPKLMFLXHXFEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)(quinolin-4-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-(pyridin-4-ylmethyl)-N-(quinolin-4-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): -1.1330607
• LogD (pH = 7.4): 0.97434324
• Log P: 2.5459845
• 摩尔折射率: 107.7836 cm^3
• 极化性: 42.76521 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