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

• ChemBase编号: 751029
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ccn1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1nccc(n1)C
• InChI: InChI=1S/C16H19N5O2/c1-4-21-9-13-12(15(21)22)7-11(14(20-13)23-3)8-18-16-17-6-5-10(2)19-16/h5-7H,4,8-9H2,1-3H3,(H,17,18,19)
• InChIKey: NLAZBOANBYJXDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7386721
• LogD (pH = 7.4): 0.76343066
• Log P: 0.7637563
• 摩尔折射率: 88.3388 cm^3
• 极化性: 32.156322 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.33
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5