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

• ChemBase编号: 497366
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)NC2CC2)ccn1)NCc1ncccc1
• Canonical SMILES: O=C(c1ccnc(c1)c1cc(NCc2ccccn2)nc2c1cc[nH]2)NC1CC1
• InChI: InChI=1S/C22H20N6O/c29-22(27-15-4-5-15)14-6-9-24-19(11-14)18-12-20(28-21-17(18)7-10-25-21)26-13-16-3-1-2-8-23-16/h1-3,6-12,15H,4-5,13H2,(H,27,29)(H2,25,26,28)
• InChIKey: BCKAVQCIPQZJAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.345732
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0933878
• LogD (pH = 7.4): 2.230529
• Log P: 2.2325897
• 摩尔折射率: 111.1746 cm^3
• 极化性: 43.343334 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 1.14
• LOG S: -1.68
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6