[2-(2-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine

• ChemBase编号: 590825
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: c1(C2CN(c3ncc(Cn4cncc4)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)c1ccc(cn1)Cn1cncc1)C
• InChI: InChI=1S/C21H29N7/c1-25(2)12-13-27-11-8-23-21(27)19-4-3-9-28(16-19)20-6-5-18(14-24-20)15-26-10-7-22-17-26/h5-8,10-11,14,17,19H,3-4,9,12-13,15-16H2,1-2H3
• InChIKey: AWAMSSGWYVXBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{1-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}imidazol-1-yl)ethyl]dimethylamine
• 别名: 2-(2-{1-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.2063775
• LogD (pH = 7.4): 0.26221412
• Log P: 1.9602789
• 摩尔折射率: 113.0608 cm^3
• 极化性: 42.35794 Å^3
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -1.31
• 极化表面积: 55.01 Å^2
• 可自由旋转的化学键: 7