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

• ChemBase编号: 863238
• 分子式: C29H36N6O3
• 平均质量: 516.63454
• 单一同位素质量: 516.28488904
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCN(CC1)C(C)C)cn2)CCc1c[nH]c2c1cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2c[nH]c3c2cccc3)c2c(c1NC(=O)C)cc(cn2)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C29H36N6O3/c1-18(2)34-12-10-21(11-13-34)33-22-15-24-26(32-19(3)36)27(29(37)38-4)35(28(24)31-17-22)14-9-20-16-30-25-8-6-5-7-23(20)25/h5-8,15-18,21,30,33H,9-14H2,1-4H3,(H,32,36)
• InChIKey: XMTFFPKINOSZEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.470071
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.30728233
• LogD (pH = 7.4): 1.7337705
• Log P: 3.6415255
• 摩尔折射率: 151.8691 cm^3
• 极化性: 58.27887 Å^3
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 4.39
• LOG S: -6.91
• 极化表面积: 104.28 Å^2
• 可自由旋转的化学键: 7