3-{4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 824527
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C19H21N7/c1-13-3-4-15-18(14(13)2)24-17(23-15)12-25-7-9-26(10-8-25)19-16(11-20)21-5-6-22-19/h3-6H,7-10,12H2,1-2H3,(H,23,24)
• InChIKey: LGLOWDWAFXDZDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.074307
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7920954
• LogD (pH = 7.4): 2.4217613
• Log P: 2.440209
• 摩尔折射率: 100.8185 cm^3
• 极化性: 38.959404 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.43
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3