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

• ChemBase编号: 319092
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c2c(ccc1)cccc2)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCc1cccc2c1cccc2
• InChI: InChI=1S/C23H22N4O3/c1-14(28)26-20-19-11-17(13-25-22(19)27(2)21(20)23(29)30-3)24-12-16-9-6-8-15-7-4-5-10-18(15)16/h4-11,13,24H,12H2,1-3H3,(H,26,28)
• InChIKey: LZFQSCWTOXMXSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4343362
• LogD (pH = 7.4): 3.4432395
• Log P: 3.44339
• 摩尔折射率: 117.8593 cm^3
• 极化性: 45.125156 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.2
• LOG S: -6.63
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 5