2-(4-methylpiperazine-1-carbonyl)-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine

• ChemBase编号: 860321
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(nc(c2c3c([nH]cc3)ncc2)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C17H18N6O/c1-22-6-8-23(9-7-22)17(24)15-11-18-10-14(21-15)12-2-4-19-16-13(12)3-5-20-16/h2-5,10-11H,6-9H2,1H3,(H,19,20)
• InChIKey: BTQIPSOUFWKQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazine-1-carbonyl)-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-6-{1H-pyrrolo[2,3-b]pyridin-4-yl}pyrazine
• 别名: 4-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 14.980115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77935976
• LogD (pH = 7.4): 0.28713578
• Log P: 0.3504906
• 摩尔折射率: 89.9405 cm^3
• 极化性: 35.992165 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.06
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2