2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 542365
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2nc(cnc2C)C)CCC1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H21N5/c1-12-10-19-13(2)18(20-12)23-9-5-6-14(11-23)17-21-15-7-3-4-8-16(15)22-17/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,21,22)
• InChIKey: WPFJQKCLYFFDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• 别名: 2-[1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.278111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8273045
• LogD (pH = 7.4): 2.324894
• Log P: 2.3380752
• 摩尔折射率: 90.6627 cm^3
• 极化性: 35.53095 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.03
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2