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

• ChemBase编号: 845954
• 分子式: C25H30N4O5
• 平均质量: 466.5295
• 单一同位素质量: 466.22162008
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(CCO)C)NC(=O)c1ccccc1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)c1ccccc1)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C25H30N4O5/c1-16(10-11-30)27-18-13-20-21(28-24(31)17-7-4-3-5-8-17)22(25(32)33-2)29(23(20)26-14-18)15-19-9-6-12-34-19/h3-5,7-8,13-14,16,19,27,30H,6,9-12,15H2,1-2H3,(H,28,31)
• InChIKey: YAEOBFRRNJFNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-benzamido-5-[(4-hydroxybutan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-benzamido-5-[(4-hydroxybutan-2-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(benzoylamino)-5-[(3-hydroxy-1-methylpropyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.076217
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.7788217
• LogD (pH = 7.4): 2.788511
• Log P: 2.7886362
• 摩尔折射率: 131.2982 cm^3
• 极化性: 49.24734 Å^3
• 极化表面积: 114.71 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: 7
• 质子供体: 3
• Log P: 3.23
• LOG S: -6.23
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 9