methyl 1-ethyl-5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 535623
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: c1(c(c2c(n1CC)ncc(c2)NC(CC(OC)(C)C)C)NC(=O)C1COCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CC(OC)(C)C)C
• InChI: InChI=1S/C23H34N4O5/c1-7-27-19(22(29)30-5)18(26-21(28)15-8-9-32-13-15)17-10-16(12-24-20(17)27)25-14(2)11-23(3,4)31-6/h10,12,14-15,25H,7-9,11,13H2,1-6H3,(H,26,28)
• InChIKey: MQELNWXABDUIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethyl-5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-ethyl-5-[(4-methoxy-4-methylpentan-2-yl)amino]-3-(oxolane-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-ethyl-5-[(3-methoxy-1,3-dimethylbutyl)amino]-3-[(tetrahydro-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.247641
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3348887
• LogD (pH = 7.4): 2.345112
• Log P: 2.3453035
• 摩尔折射率: 124.9255 cm^3
• 极化性: 47.128063 Å^3
• 极化表面积: 103.71 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: 3.3
• LOG S: -5.5
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7