6-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 669005
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nc(c2c3c(nc(c2)NCCO)[nH]cc3)cnc1)C(=O)N(C)C
• Canonical SMILES: OCCNc1cc(c2cncc(n2)C(=O)N(C)C)c2c(n1)[nH]cc2
• InChI: InChI=1S/C16H18N6O2/c1-22(2)16(24)13-9-17-8-12(20-13)11-7-14(18-5-6-23)21-15-10(11)3-4-19-15/h3-4,7-9,23H,5-6H2,1-2H3,(H2,18,19,21)
• InChIKey: ZFOIXCUCTPGFGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{6-[(2-hydroxyethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-N,N-dimethylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.75074
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.1898535
• LogD (pH = 7.4): -0.12046037
• Log P: -0.11949533
• 摩尔折射率: 90.69 cm^3
• 极化性: 35.102608 Å^3
• 极化表面积: 107.03 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: 5
• 质子供体: 3
• Log P: -0.57
• LOG S: -2.4
• 极化表面积: 107.03 Å^2
• 可自由旋转的化学键: 5