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

• ChemBase编号: 404466
• 分子式: C21H32N4O5
• 平均质量: 420.50258
• 单一同位素质量: 420.23727014
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCO)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCO)C)NC(=O)CC(C)C
• InChI: InChI=1S/C21H32N4O5/c1-13(2)10-17(27)24-18-16-11-15(23-14(3)6-8-26)12-22-20(16)25(7-9-29-4)19(18)21(28)30-5/h11-14,23,26H,6-10H2,1-5H3,(H,24,27)
• InChIKey: RZUPLFNCADPOMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(4-hydroxybutan-2-yl)amino]-1-(2-methoxyethyl)-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(3-hydroxy-1-methylpropyl)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: 11.375782
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.891071
• LogD (pH = 7.4): 1.9008503
• Log P: 1.9010209
• 摩尔折射率: 117.193 cm^3
• 极化性: 44.106133 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.74
• LOG S: -5.14
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9