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

• ChemBase编号: 376418
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NCc1c(c(c(cc1)OC)C)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NCc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H32N4O5/c1-15-16(2)22(33-4)9-8-18(15)12-27-19-11-21-23(29-17(3)31)24(26(32)34-5)30(25(21)28-13-19)14-20-7-6-10-35-20/h8-9,11,13,20,27H,6-7,10,12,14H2,1-5H3,(H,29,31)
• InChIKey: VPVDUDHTWAIDPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 3.7415364
• Log P: 3.7416737
• 摩尔折射率: 136.2094 cm^3
• 极化性: 51.01073 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
• Acid pKa: 11.465218
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7336657

Provided by Chembridge

• Log P: 4.09
• LOG S: -7.08
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2