methyl 3-acetamido-1-ethyl-5-[(thiophen-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 424077
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(c(c2c(n1CC)ncc(c2)NCc1sccc1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C)cc(cn2)NCc1cccs1
• InChI: InChI=1S/C18H20N4O3S/c1-4-22-16(18(24)25-3)15(21-11(2)23)14-8-12(9-20-17(14)22)19-10-13-6-5-7-26-13/h5-9,19H,4,10H2,1-3H3,(H,21,23)
• InChIKey: BHKPVYZUJMQUEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-ethyl-5-[(thiophen-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-ethyl-5-[(thiophen-2-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-1-ethyl-5-[(2-thienylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.467509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7161334
• LogD (pH = 7.4): 2.723472
• Log P: 2.7236025
• 摩尔折射率: 103.0476 cm^3
• 极化性: 38.144302 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 2
• Log P: 3.2
• LOG S: -5.8
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5