5-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide

• ChemBase编号: 773626
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12nc(cc(c1cc[nH]2)c1cc(C(=O)N)cnc1)NC1CCNCC1
• Canonical SMILES: NC(=O)c1cncc(c1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H20N6O/c19-17(25)12-7-11(9-21-10-12)15-8-16(23-13-1-4-20-5-2-13)24-18-14(15)3-6-22-18/h3,6-10,13,20H,1-2,4-5H2,(H2,19,25)(H2,22,23,24)
• InChIKey: FNDKIKLMFYUFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-[(piperidin-4-yl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyridine-3-carboxamide
• IUPAC传统名: 5-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-carboxamide
• 别名: 5-[6-(piperidin-4-ylamino)-1H-pyrrolo[2,3-b]pyridin-4-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.520654
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.384933
• LogD (pH = 7.4): -2.2901971
• Log P: 0.21298452
• 摩尔折射率: 97.6616 cm^3
• 极化性: 38.01007 Å^3
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.06
• LOG S: -2.56
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 4