methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 569194
• 分子式: C29H34N6O4
• 平均质量: 530.61806
• 单一同位素质量: 530.2641536
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NCc1c(nn(c1)C)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NCc1cn(nc1C)C
• InChI: InChI=1S/C29H34N6O4/c1-19-21(18-34(2)33-19)16-30-22-15-23-25(32-28(36)24-12-8-14-39-24)26(29(37)38-3)35(27(23)31-17-22)13-7-11-20-9-5-4-6-10-20/h4-6,9-10,15,17-18,24,30H,7-8,11-14,16H2,1-3H3,(H,32,36)
• InChIKey: GQTAFWSUINKKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(oxolane-2-amido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 5-{[(1,3-dimethylpyrazol-4-yl)methyl]amino}-3-(oxolane-2-amido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-(3-phenylpropyl)-3-[(tetrahydro-2-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 10.691446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.9056792
• LogD (pH = 7.4): 3.9141557
• Log P: 3.9144785
• 摩尔折射率: 162.6123 cm^3
• 极化性: 56.64831 Å^3
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 4.08
• LOG S: -8.19
• 极化表面积: 112.3 Å^2
• 可自由旋转的化学键: 10