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

• ChemBase编号: 770754
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(n(ccn1)C)CN(Cc1cnccc1)CCCn1cncc1
• Canonical SMILES: Cn1ccnc1CN(Cc1cccnc1)CCCn1ccnc1
• InChI: InChI=1S/C17H22N6/c1-21-10-7-20-17(21)14-23(13-16-4-2-5-18-12-16)9-3-8-22-11-6-19-15-22/h2,4-7,10-12,15H,3,8-9,13-14H2,1H3
• InChIKey: RYMLAVHFTOKSQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl][(1-methyl-1H-imidazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl][(1-methylimidazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): -1.1707252
• LogD (pH = 7.4): 0.40328625
• Log P: 0.5667024
• 摩尔折射率: 91.0408 cm^3
• 极化性: 34.655766 Å^3
• 极化表面积: 51.77 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: 0.34
• LOG S: -0.76
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 8