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

• ChemBase编号: 570531
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(oc(C(=O)NCCC)cc1)c1c2c(nc(c1)NCc1cnccc1)[nH]cc2
• Canonical SMILES: CCCNC(=O)c1ccc(o1)c1cc(NCc2cccnc2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H21N5O2/c1-2-8-24-21(27)18-6-5-17(28-18)16-11-19(26-20-15(16)7-10-23-20)25-13-14-4-3-9-22-12-14/h3-7,9-12H,2,8,13H2,1H3,(H,24,27)(H2,23,25,26)
• InChIKey: GULKVBJYLJDDHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.314249
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2497225
• LogD (pH = 7.4): 2.3752036
• Log P: 2.3769536
• 摩尔折射率: 108.5555 cm^3
• 极化性: 41.835304 Å^3
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.36
• LOG S: -2.65
• 极化表面积: 95.84 Å^2
• 可自由旋转的化学键: 7