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

• ChemBase编号: 459761
• 分子式: C26H33N5O5
• 平均质量: 495.57072
• 单一同位素质量: 495.24816918
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NC1CCN(C(=O)C)CC1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C26H33N5O5/c1-16(2)7-12-31-23(26(34)35-4)22(29-25(33)21-6-5-13-36-21)20-14-19(15-27-24(20)31)28-18-8-10-30(11-9-18)17(3)32/h5-6,13-16,18,28H,7-12H2,1-4H3,(H,29,33)
• InChIKey: HRVJEEJQUBIMIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.551154
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.498611
• LogD (pH = 7.4): 2.5083237
• Log P: 2.5084798
• 摩尔折射率: 138.0024 cm^3
• 极化性: 51.563995 Å^3
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.89
• LOG S: -5.76
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 7