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

• ChemBase编号: 701041
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1ncccn1)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncccn1)CCc1ccccn1
• InChI: InChI=1S/C20H20N6O2/c1-28-18-14(12-24-20-22-8-4-9-23-20)11-16-17(25-18)13-26(19(16)27)10-6-15-5-2-3-7-21-15/h2-5,7-9,11H,6,10,12-13H2,1H3,(H,22,23,24)
• InChIKey: QMQCBXRUTHREDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.886838
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0537511
• LogD (pH = 7.4): 1.1002393
• Log P: 1.1008635
• 摩尔折射率: 105.6316 cm^3
• 极化性: 39.074642 Å^3
• 极化表面积: 93.13 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: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.26
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 7