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

• ChemBase编号: 679368
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCC(C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCC(C)C)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C23H34N4O4/c1-6-15(4)22(28)26-19-18-10-16(24-11-14(2)3)12-25-21(18)27(20(19)23(29)30-5)13-17-8-7-9-31-17/h10,12,14-15,17,24H,6-9,11,13H2,1-5H3,(H,26,28)
• InChIKey: KENFXSOAXKTOCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methylbutanamido)-5-[(2-methylpropyl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methylbutanamido)-5-[(2-methylpropyl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(isobutylamino)-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: 11.306836
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.0689225
• LogD (pH = 7.4): 4.080225
• Log P: 4.080423
• 摩尔折射率: 122.5978 cm^3
• 极化性: 46.416374 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: 4.65
• LOG S: -6.6
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7