[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl][(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 779149
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1c2c([nH]c1CNCc1ncc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1ncc(nc1)CNCc1[nH]c2c(n1)ccc(c2C)C
• InChI: InChI=1S/C16H19N5/c1-10-4-5-14-16(12(10)3)21-15(20-14)9-17-7-13-8-18-11(2)6-19-13/h4-6,8,17H,7,9H2,1-3H3,(H,20,21)
• InChIKey: GQIRWDRDIFDFCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.526392
• LogD (pH = 7.4): 1.3821989
• Log P: 1.4198323
• 摩尔折射率: 81.994 cm^3
• 极化性: 32.96914 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.17
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4