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

• ChemBase编号: 384761
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NCc1oc(cc1)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NCc1ccc(o1)C)NC(=O)CC(C)C
• InChI: InChI=1S/C23H30N4O5/c1-14(2)10-19(28)26-20-18-11-16(24-13-17-7-6-15(3)32-17)12-25-22(18)27(8-9-30-4)21(20)23(29)31-5/h6-7,11-12,14,24H,8-10,13H2,1-5H3,(H,26,28)
• InChIKey: RYHNRNKELJIQGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.375782
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0929718
• LogD (pH = 7.4): 3.0987508
• Log P: 3.0988693
• 摩尔折射率: 123.7697 cm^3
• 极化性: 46.18123 Å^3
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.95
• LOG S: -6.41
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 8