methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 664491
• 分子式: C31H40N6O4
• 平均质量: 560.6871
• 单一同位素质量: 560.31110379
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC1CCN(CC1)C(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C31H40N6O4/c1-20(2)36-13-10-22(11-14-36)34-23-17-25-28(35-27(38)12-16-40-3)29(31(39)41-4)37(30(25)33-19-23)15-9-21-18-32-26-8-6-5-7-24(21)26/h5-8,17-20,22,32,34H,9-16H2,1-4H3,(H,35,38)
• InChIKey: FYSSNLXGUCGOJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-[(1-isopropylpiperidin-4-yl)amino]-3-(3-methoxypropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-5-[(1-isopropyl-4-piperidinyl)amino]-3-[(3-methoxypropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.33359
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.37018743
• LogD (pH = 7.4): 1.796678
• Log P: 3.7044168
• 摩尔折射率: 163.0219 cm^3
• 极化性: 62.649677 Å^3
• 极化表面积: 113.51 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 4.38
• LOG S: -7.04
• 极化表面积: 113.51 Å^2
• 可自由旋转的化学键: 9