methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 326547
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCC(C)(C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NCC(C)(C)C)C
• InChI: InChI=1S/C24H36N4O4/c1-7-15(2)22(29)27-19-18-11-16(26-14-24(3,4)5)12-25-21(18)28(20(19)23(30)31-6)13-17-9-8-10-32-17/h11-12,15,17,26H,7-10,13-14H2,1-6H3,(H,27,29)
• InChIKey: KHRQAABRMPHXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethylpropyl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethylpropyl)amino]-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.306835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.447339
• LogD (pH = 7.4): 4.458231
• Log P: 4.458424
• 摩尔折射率: 126.9959 cm^3
• 极化性: 48.254883 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 2
• Log P: 5.05
• LOG S: -6.95
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 8