methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 365596
• 分子式: C27H37N5O4
• 平均质量: 495.61378
• 单一同位素质量: 495.28455469
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC1CCN(CC1)C(C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC1CCN(CC1)C(C)C
• InChI: InChI=1S/C27H37N5O4/c1-17(2)8-13-32-24(27(34)35-5)23(30-26(33)22-7-6-14-36-22)21-15-20(16-28-25(21)32)29-19-9-11-31(12-10-19)18(3)4/h6-7,14-19,29H,8-13H2,1-5H3,(H,30,33)
• InChIKey: GPDYEWTZDOJHTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.553659
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7207919
• LogD (pH = 7.4): 2.1473236
• Log P: 4.0549684
• 摩尔折射率: 142.8986 cm^3
• 极化性: 53.689026 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.96
• LOG S: -6.31
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 7