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

• ChemBase编号: 478752
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(nc(c1)C)CCC)OC)CC
• Canonical SMILES: CCCc1nc(NCc2cc3c(nc2OC)CN(C3=O)CC)cc(n1)C
• InChI: InChI=1S/C19H25N5O2/c1-5-7-16-21-12(3)8-17(23-16)20-10-13-9-14-15(22-18(13)26-4)11-24(6-2)19(14)25/h8-9H,5-7,10-11H2,1-4H3,(H,20,21,23)
• InChIKey: GCSQNDDTPXFWSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.58356 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.011342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0824205
• LogD (pH = 7.4): 2.3308597
• Log P: 2.4453409
• 摩尔折射率: 102.5586 cm^3

Provided by Chembridge

• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.86