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

• ChemBase编号: 540027
• 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)NC(CC)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C(CC)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C23H34N4O4/c1-6-14(3)22(28)26-19-18-11-16(25-15(4)7-2)12-24-21(18)27(20(19)23(29)30-5)13-17-9-8-10-31-17/h11-12,14-15,17,25H,6-10,13H2,1-5H3,(H,26,28)
• InChIKey: RPASXPGIJORXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(butan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-5-(sec-butylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-(sec-butylamino)-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: 11.306824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.1218143
• LogD (pH = 7.4): 4.1318436
• Log P: 4.1320252
• 摩尔折射率: 122.545 cm^3
• 极化性: 46.416298 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: 4.56
• LOG S: -6.5
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 7