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

• ChemBase编号: 500724
• 分子式: C24H28N4O5
• 平均质量: 452.50292
• 单一同位素质量: 452.20597002
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1cc(OC)ccc1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COc1cccc(c1)CNc1cnc2c(c1)c(NC(=O)C)c(n2CC1CCCO1)C(=O)OC
• InChI: InChI=1S/C24H28N4O5/c1-15(29)27-21-20-11-17(25-12-16-6-4-7-18(10-16)31-2)13-26-23(20)28(22(21)24(30)32-3)14-19-8-5-9-33-19/h4,6-7,10-11,13,19,25H,5,8-9,12,14H2,1-3H3,(H,27,29)
• InChIKey: CAJNPDGZBPWTCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.465218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7068036
• LogD (pH = 7.4): 2.7146933
• Log P: 2.7148309
• 摩尔折射率: 126.127 cm^3
• 极化性: 47.486504 Å^3
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.19
• LOG S: -6.17
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7