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

• ChemBase编号: 567533
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NC2CC2)ccn1)NCCO
• Canonical SMILES: OCCNc1nc2[nH]ccc2c(c1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C18H19N5O2/c24-8-7-20-16-10-14(13-4-6-21-17(13)23-16)15-9-11(3-5-19-15)18(25)22-12-1-2-12/h3-6,9-10,12,24H,1-2,7-8H2,(H,22,25)(H2,20,21,23)
• InChIKey: WSQLHXRAOUPGEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.321792
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.808871
• LogD (pH = 7.4): 0.95202434
• Log P: 0.9542152
• 摩尔折射率: 95.5334 cm^3
• 极化性: 37.096508 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.32
• LOG S: -3.24
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6