[3-(1H-imidazol-1-yl)propyl][(6-methylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 770652
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1cn(cc1)CCCN(Cc1nc(ccc1)C)Cc1ccncc1
• Canonical SMILES: Cc1cccc(n1)CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C19H23N5/c1-17-4-2-5-19(22-17)15-24(14-18-6-8-20-9-7-18)12-3-11-23-13-10-21-16-23/h2,4-10,13,16H,3,11-12,14-15H2,1H3
• InChIKey: HAUKYYPHXZECOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl][(6-methylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl][(6-methylpyridin-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-[(6-methylpyridin-2-yl)methyl]-N-(pyridin-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): -0.9557856
• LogD (pH = 7.4): 1.0573785
• Log P: 1.3834995
• 摩尔折射率: 95.7747 cm^3
• 极化性: 36.959007 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: 1.5
• LOG S: -0.52
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 8