methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 338580
• 分子式: C23H30N6O4
• 平均质量: 454.5221
• 单一同位素质量: 454.23285347
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCn1nccc1)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C23H30N6O4/c1-15(7-10-28-9-5-8-25-28)26-17-12-19-20(27-16(2)30)21(23(31)32-3)29(22(19)24-13-17)14-18-6-4-11-33-18/h5,8-9,12-13,15,18,26H,4,6-7,10-11,14H2,1-3H3,(H,27,30)
• InChIKey: WARWZXKVIIEWBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 3-acetamido-1-(oxolan-2-ylmethyl)-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 3-(acetylamino)-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.465223
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8440326
• LogD (pH = 7.4): 1.8539803
• Log P: 1.8541448
• 摩尔折射率: 137.3278 cm^3
• 极化性: 47.24163 Å^3
• 极化表面积: 112.3 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: 8
• 质子供体: 2
• Log P: 2.64
• LOG S: -6.33
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 9