methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 321932
• 分子式: C24H34N6O4
• 平均质量: 470.56456
• 单一同位素质量: 470.2641536
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCn1nccc1)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCn1cccn1)C)NC(=O)CC(C)C
• InChI: InChI=1S/C24H34N6O4/c1-16(2)13-20(31)28-21-19-14-18(27-17(3)7-10-29-9-6-8-26-29)15-25-23(19)30(11-12-33-4)22(21)24(32)34-5/h6,8-9,14-17,27H,7,10-13H2,1-5H3,(H,28,31)
• InChIKey: QWYBWOAKHMEKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethyl)-3-(3-methylbutanamido)-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.375794
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8105366
• LogD (pH = 7.4): 2.8205304
• Log P: 2.820704
• 摩尔折射率: 143.8931 cm^3
• 极化性: 49.798004 Å^3
• 极化表面积: 112.3 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: 8
• 质子供体: 2
• Log P: 3.63
• LOG S: -6.53
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10