methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[(6-methylpyridin-2-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 677023
• 分子式: C30H32N6O4
• 平均质量: 540.61288
• 单一同位素质量: 540.24850353
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCc1nc(ccc1)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(NCc3cccc(n3)C)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H32N6O4/c1-19-7-6-8-21(34-19)17-31-22-15-24-27(35-26(37)12-14-39-2)28(30(38)40-3)36(29(24)33-18-22)13-11-20-16-32-25-10-5-4-9-23(20)25/h4-10,15-16,18,31-32H,11-14,17H2,1-3H3,(H,35,37)
• InChIKey: KZMDSXGISZVOAC-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-{[(6-methylpyridin-2-yl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-{[(6-methylpyridin-2-yl)methyl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-{[(6-methyl-2-pyridinyl)methyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329413
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.5509765
• LogD (pH = 7.4): 3.6228354
• Log P: 3.6238704
• 摩尔折射率: 154.9284 cm^3
• 极化性: 59.41722 Å^3
• 极化表面积: 123.16 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: 4.1
• LOG S: -8.14
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 10