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

• ChemBase编号: 563651
• 分子式: C25H29N5O5
• 平均质量: 479.52826
• 单一同位素质量: 479.21686905
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H29N5O5/c1-15(31)30-11-9-17(10-12-30)27-18-13-20-21(22(25(33)35-4)29(2)23(20)26-14-18)28-24(32)16-5-7-19(34-3)8-6-16/h5-8,13-14,17,27H,9-12H2,1-4H3,(H,28,32)
• InChIKey: APCFPAMUDNNGMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.780868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.668981
• LogD (pH = 7.4): 1.6795074
• Log P: 1.6796438
• 摩尔折射率: 133.6525 cm^3
• 极化性: 49.834415 Å^3
• 极化表面积: 114.79 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: 7
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.3
• 极化表面积: 114.79 Å^2
• 可自由旋转的化学键: 5