methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 403898
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25N5O4/c1-11(25)21-16-15-9-14(22-13-5-7-24(8-6-13)12(2)26)10-20-18(15)23(3)17(16)19(27)28-4/h9-10,13,22H,5-8H2,1-4H3,(H,21,25)
• InChIKey: LNRIBLMDYVAJRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-acetamido-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-[(1-acetyl-4-piperidinyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.470524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.027608957
• LogD (pH = 7.4): -0.017031847
• Log P: -0.01685945
• 摩尔折射率: 106.5188 cm^3
• 极化性: 39.60765 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.24
• LOG S: -4.06
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 4