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

• ChemBase编号: 643606
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(c2c(C(=O)N)cccn2)c2c(nc(c1)NCCO)[nH]cc2
• Canonical SMILES: OCCNc1cc(c2ncccc2C(=O)N)c2c(n1)[nH]cc2
• InChI: InChI=1S/C15H15N5O2/c16-14(22)10-2-1-4-18-13(10)11-8-12(17-6-7-21)20-15-9(11)3-5-19-15/h1-5,8,21H,6-7H2,(H2,16,22)(H2,17,19,20)
• InChIKey: XNKWDJCKSMSTER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.036652
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.19068444
• LogD (pH = 7.4): 0.26395097
• Log P: 0.26497462
• 摩尔折射率: 83.4255 cm^3
• 极化性: 32.304264 Å^3
• 极化表面积: 116.92 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: 4
• 质子供体: 4
• Log P: -0.05
• LOG S: -2.64
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 5