methyl 2-[({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]pyridine-3-carboxylate

• ChemBase编号: 833076
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1c(C(=O)OC)cccn1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1ncccc1C(=O)OC
• InChI: InChI=1S/C18H20N4O4/c1-4-22-10-14-13(17(22)23)8-11(16(21-14)25-2)9-20-15-12(18(24)26-3)6-5-7-19-15/h5-8H,4,9-10H2,1-3H3,(H,19,20)
• InChIKey: RROLKUXDMDEHLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)amino]pyridine-3-carboxylate
• 别名: methyl 2-{[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]amino}nicotinate

理论计算性质

JChem

• Acid pKa: 14.008828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8069662
• LogD (pH = 7.4): 1.9059404
• Log P: 1.9073726
• 摩尔折射率: 97.3189 cm^3
• 极化性: 35.737114 Å^3
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.87
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 7