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

• ChemBase编号: 667100
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ncc1)SC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNc1ccnc(n1)SC
• InChI: InChI=1S/C16H19N5O2S/c1-4-21-9-12-11(15(21)22)7-10(14(19-12)23-2)8-18-13-5-6-17-16(20-13)24-3/h5-7H,4,8-9H2,1-3H3,(H,17,18,20)
• InChIKey: MKYKCTUAGKEEHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011327
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.505657
• LogD (pH = 7.4): 1.8480619
• Log P: 1.8550608
• 摩尔折射率: 96.8197 cm^3
• 极化性: 35.308254 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: 1.96
• LOG S: -3.39
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6