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

• ChemBase编号: 373259
• 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(Cc1ccncc1)CCCn1cncc1
• Canonical SMILES: Cn1ccnc1CN(Cc1ccncc1)CCCn1ccnc1
• InChI: InChI=1S/C17H22N6/c1-21-11-8-20-17(21)14-23(13-16-3-5-18-6-4-16)10-2-9-22-12-7-19-15-22/h3-8,11-12,15H,2,9-10,13-14H2,1H3
• InChIKey: SEGQIELEXBLHDP-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-4-ylmethyl)amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl][(1-methylimidazol-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: 3-(1H-imidazol-1-yl)-N-[(1-methyl-1H-imidazol-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): -1.263971
• LogD (pH = 7.4): 0.3827451
• Log P: 0.5667024
• 摩尔折射率: 91.0408 cm^3
• 极化性: 34.65551 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