methyl 3-acetamido-5-{[(3-methylthiophen-2-yl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 315757
• 分子式: C22H26N4O4S
• 平均质量: 442.53124
• 单一同位素质量: 442.16747633
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1c(ccs1)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NCc1sccc1C
• InChI: InChI=1S/C22H26N4O4S/c1-13-6-8-31-18(13)11-23-15-9-17-19(25-14(2)27)20(22(28)29-3)26(21(17)24-10-15)12-16-5-4-7-30-16/h6,8-10,16,23H,4-5,7,11-12H2,1-3H3,(H,25,27)
• InChIKey: AJLRQZMHRBMWKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-5-{[(3-methylthiophen-2-yl)methyl]amino}-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-5-{[(3-methylthiophen-2-yl)methyl]amino}-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-{[(3-methyl-2-thienyl)methyl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.291795
• LogD (pH = 7.4): 3.2986803
• Log P: 3.298805
• 摩尔折射率: 121.5949 cm^3
• 极化性: 45.401848 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.37
• LOG S: -6.68
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7