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

• ChemBase编号: 354632
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCO)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2C)C(=O)OC)C
• InChI: InChI=1S/C19H22N4O5/c1-11(6-7-24)21-12-9-13-15(22-18(25)14-5-4-8-28-14)16(19(26)27-3)23(2)17(13)20-10-12/h4-5,8-11,21,24H,6-7H2,1-3H3,(H,22,25)
• InChIKey: SGZHSMOKZHIPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(furan-2-amido)-5-[(4-hydroxybutan-2-yl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-(furan-2-amido)-5-[(4-hydroxybutan-2-yl)amino]-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(2-furoylamino)-5-[(3-hydroxy-1-methylpropyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.568327
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4191962
• LogD (pH = 7.4): 1.4301231
• Log P: 1.4302939
• 摩尔折射率: 105.4344 cm^3
• 极化性: 38.837616 Å^3
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.16
• LOG S: -4.71
• 极化表面积: 118.62 Å^2
• 可自由旋转的化学键: 7