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

• ChemBase编号: 789571
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(oc(C(=O)NC)cc1)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: CNC(=O)c1ccc(o1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5O2/c1-19-18(24)15-3-2-14(25-15)13-10-16(22-11-4-7-20-8-5-11)23-17-12(13)6-9-21-17/h2-3,6,9-11,20H,4-5,7-8H2,1H3,(H,19,24)(H2,21,22,23)
• InChIKey: PLRSZPVAKNGAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.245152
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.6392627
• LogD (pH = 7.4): -1.8616244
• Log P: 0.6345808
• 摩尔折射率: 96.9836 cm^3
• 极化性: 37.620167 Å^3
• 极化表面积: 94.98 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: 1.24
• LOG S: -2.73
• 极化表面积: 94.98 Å^2
• 可自由旋转的化学键: 4