methyl 1-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxypropanamido)-5-[(pyridin-3-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 563317
• 分子式: C29H30N6O4
• 平均质量: 526.5863
• 单一同位素质量: 526.23285347
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NCc1cnccc1)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(NCc3cccnc3)cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H30N6O4/c1-38-13-10-25(36)34-26-23-14-21(31-16-19-6-5-11-30-15-19)18-33-28(23)35(27(26)29(37)39-2)12-9-20-17-32-24-8-4-3-7-22(20)24/h3-8,11,14-15,17-18,31-32H,9-10,12-13,16H2,1-2H3,(H,34,36)
• InChIKey: ARPFSOIUEHASCN-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-[(pyridin-3-ylmethyl)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-[(pyridin-3-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-[2-(1H-indol-3-yl)ethyl]-3-[(3-methoxypropanoyl)amino]-5-[(3-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.329418
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.330149
• LogD (pH = 7.4): 3.4098597
• Log P: 3.4110284
• 摩尔折射率: 150.8591 cm^3
• 极化性: 57.65103 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: 3.6
• LOG S: -7.36
• 极化表面积: 123.16 Å^2
• 可自由旋转的化学键: 10