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

• ChemBase编号: 343816
• 分子式: C22H25N5O5
• 平均质量: 439.4644
• 单一同位素质量: 439.18556893
• SMILES: c1(c(c2c(n1C)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H25N5O5/c1-13(28)27-8-6-14(7-9-27)24-15-11-16-18(25-21(29)17-5-4-10-32-17)19(22(30)31-3)26(2)20(16)23-12-15/h4-5,10-12,14,24H,6-9H2,1-3H3,(H,25,29)
• InChIKey: LTQPTCSXJUNVEA-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-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(furan-2-amido)-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1-acetyl-4-piperidinyl)amino]-3-(2-furoylamino)-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8869426
• LogD (pH = 7.4): 0.89739704
• Log P: 0.8975616
• 摩尔折射率: 119.5802 cm^3
• 极化性: 44.23013 Å^3
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.9
• LOG S: -4.65
• 极化表面积: 118.7 Å^2
• 可自由旋转的化学键: 5