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

• ChemBase编号: 358277
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H21N5/c1-11-4-5-15-17(13(11)3)22-16(21-15)10-20-12(2)8-14-9-18-6-7-19-14/h4-7,9,12,20H,8,10H2,1-3H3,(H,21,22)
• InChIKey: XVHBRRRISHTDAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.079221
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.556462
• LogD (pH = 7.4): 1.1669662
• Log P: 1.94205
• 摩尔折射率: 86.5207 cm^3
• 极化性: 34.817142 Å^3
• 极化表面积: 66.49 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -1.91
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5