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

• ChemBase编号: 487683
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(cc(n1)C)C1CCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nc(C)cc(n1)C1CCC1
• InChI: InChI=1S/C20H25N5O2/c1-4-25-11-17-15(19(25)26)9-14(18(23-17)27-3)10-21-20-22-12(2)8-16(24-20)13-6-5-7-13/h8-9,13H,4-7,10-11H2,1-3H3,(H,21,22,24)
• InChIKey: AVEOCPRLZCCZGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9340925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0392325
• LogD (pH = 7.4): 2.1183803
• Log P: 2.1194913
• 摩尔折射率: 104.9305 cm^3
• 极化性: 38.700882 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.91
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6