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

• ChemBase编号: 656036
• 分子式: C30H38N6O4
• 平均质量: 546.66052
• 单一同位素质量: 546.29545373
• SMILES: c1(n(c2c(c1NC(=O)CCOC)cc(NC1CCN(CC1)CC)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COCCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCc1c[nH]c2c1cccc2)NC1CCN(CC1)CC
• InChI: InChI=1S/C30H38N6O4/c1-4-35-13-10-21(11-14-35)33-22-17-24-27(34-26(37)12-16-39-2)28(30(38)40-3)36(29(24)32-19-22)15-9-20-18-31-25-8-6-5-7-23(20)25/h5-8,17-19,21,31,33H,4,9-16H2,1-3H3,(H,34,37)
• InChIKey: IUSXTGSCFXMJFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.331599
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.06791802
• LogD (pH = 7.4): 1.6531078
• Log P: 3.2878416
• 摩尔折射率: 158.6031 cm^3
• 极化性: 60.807182 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: 4.24
• LOG S: -6.7
• 极化表面积: 113.51 Å^2
• 可自由旋转的化学键: 9