methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(4-hydroxybutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 603091
• 分子式: C25H26N4O5
• 平均质量: 462.49774
• 单一同位素质量: 462.19031995
• SMILES: c1(c(c2c(n1Cc1occc1)ncc(c2)NC(CCO)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2Cc1ccco1)C(=O)OC)C
• InChI: InChI=1S/C25H26N4O5/c1-16(10-11-30)27-18-13-20-21(28-24(31)17-7-4-3-5-8-17)22(25(32)33-2)29(23(20)26-14-18)15-19-9-6-12-34-19/h3-9,12-14,16,27,30H,10-11,15H2,1-2H3,(H,28,31)
• InChIKey: KHJIGYNFJVKMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(4-hydroxybutan-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-1-(furan-2-ylmethyl)-5-[(4-hydroxybutan-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-1-(2-furylmethyl)-5-[(3-hydroxy-1-methylpropyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.055193
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.1458015
• LogD (pH = 7.4): 3.1546526
• Log P: 3.154767
• 摩尔折射率: 130.047 cm^3
• 极化性: 48.377964 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 3.93
• LOG S: -6.28
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 9