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

• ChemBase编号: 675841
• 分子式: C15H23N3O3
• 平均质量: 293.36142
• 单一同位素质量: 293.17394161
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(CCO)C)OC)CC
• Canonical SMILES: OCCC(NCc1cc2c(nc1OC)CN(C2=O)CC)C
• InChI: InChI=1S/C15H23N3O3/c1-4-18-9-13-12(15(18)20)7-11(14(17-13)21-3)8-16-10(2)5-6-19/h7,10,16,19H,4-6,8-9H2,1-3H3
• InChIKey: NJRIPNRCVIDACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-{[(4-hydroxybutan-2-yl)amino]methyl}-2-methoxy-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-ethyl-3-{[(4-hydroxybutan-2-yl)amino]methyl}-2-methoxy-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-ethyl-3-{[(3-hydroxy-1-methylpropyl)amino]methyl}-2-methoxy-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 14.006255
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4389837
• LogD (pH = 7.4): -0.7048802
• Log P: 0.024640806
• 摩尔折射率: 81.1551 cm^3
• 极化性: 30.948 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.64
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7