[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 567564
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: n1(c2c(CNCc3nc4c([nH]3)c(c(cc4)C)C)cccn2)ncnc1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CNCc1cccnc1n1cncn1
• InChI: InChI=1S/C18H19N7/c1-12-5-6-15-17(13(12)2)24-16(23-15)9-19-8-14-4-3-7-21-18(14)25-11-20-10-22-25/h3-7,10-11,19H,8-9H2,1-2H3,(H,23,24)
• InChIKey: OSNMNCRMVVWBTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]({[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]({[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl})amine
• 别名: 1-(6,7-dimethyl-1H-benzimidazol-2-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.079162
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.51015246
• LogD (pH = 7.4): 2.0975552
• Log P: 2.4184191
• 摩尔折射率: 97.9309 cm^3
• 极化性: 37.605053 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.65
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 5