N-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 717867
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)Nc1c(c(c2c(c1)[nH]cn2)C)C
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Nc1cc2[nH]cnc2c(c1C)C
• InChI: InChI=1S/C18H21N7O/c1-12-13(2)17-15(21-11-22-17)9-14(12)23-18(26)25-7-5-24(6-8-25)16-10-19-3-4-20-16/h3-4,9-11H,5-8H2,1-2H3,(H,21,22)(H,23,26)
• InChIKey: XWCIFNPYALPWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5-dimethyl-1H-1,3-benzodiazol-6-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(6,7-dimethyl-3H-1,3-benzodiazol-5-yl)-4-(pyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(4,5-dimethyl-1H-benzimidazol-6-yl)-4-pyrazin-2-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.596731
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.78096217
• LogD (pH = 7.4): 1.4771038
• Log P: 1.5352162
• 摩尔折射率: 100.9323 cm^3
• 极化性: 37.92207 Å^3
• 极化表面积: 90.04 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.36
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 2