methyl 1-benzyl-5-{[(5-methylfuran-2-yl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase编号: 462358
• 分子式: C28H25N5O4
• 平均质量: 495.5292
• 单一同位素质量: 495.19065431
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCc1oc(cc1)C)NC(=O)c1cnccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)c1cccnc1)cc(cn2)NCc1ccc(o1)C
• InChI: InChI=1S/C28H25N5O4/c1-18-10-11-22(37-18)16-30-21-13-23-24(32-27(34)20-9-6-12-29-14-20)25(28(35)36-2)33(26(23)31-15-21)17-19-7-4-3-5-8-19/h3-15,30H,16-17H2,1-2H3,(H,32,34)
• InChIKey: LXRPSSNTHZUMKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-benzyl-5-{[(5-methylfuran-2-yl)methyl]amino}-3-(pyridine-3-amido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC传统名: methyl 1-benzyl-5-{[(5-methylfuran-2-yl)methyl]amino}-3-(pyridine-3-amido)pyrrolo[2,3-b]pyridine-2-carboxylate
• 别名: methyl 1-benzyl-5-{[(5-methyl-2-furyl)methyl]amino}-3-[(3-pyridinylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 12.928008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.065219
• LogD (pH = 7.4): 4.074575
• Log P: 4.074696
• 摩尔折射率: 142.0759 cm^3
• 极化性: 52.677418 Å^3
• 极化表面积: 111.28 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: 4.67
• LOG S: -8.77
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 8