methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 591144
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCC(=C)C)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCC(=C)C)C)NC(=O)CC(C)C
• InChI: InChI=1S/C24H36N4O4/c1-15(2)8-9-17(5)26-18-13-19-21(27-20(29)12-16(3)4)22(24(30)32-7)28(10-11-31-6)23(19)25-14-18/h13-14,16-17,26H,1,8-12H2,2-7H3,(H,27,29)
• InChIKey: IZZPTLXCBHKZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-[(5-methylhex-5-en-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-[(5-methylhex-5-en-2-yl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(1,4-dimethyl-4-penten-1-yl)amino]-1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.228803
• LogD (pH = 7.4): 4.2388306
• Log P: 4.239004
• 摩尔折射率: 128.836 cm^3
• 极化性: 48.73672 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 5.16
• LOG S: -6.81
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 10