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

• ChemBase编号: 369236
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ncc1C)C)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1nc(C)ncc1C)CCc1ccccn1
• InChI: InChI=1S/C22H24N6O2/c1-14-11-24-15(2)26-20(14)25-12-16-10-18-19(27-21(16)30-3)13-28(22(18)29)9-7-17-6-4-5-8-23-17/h4-6,8,10-11H,7,9,12-13H2,1-3H3,(H,24,25,26)
• InChIKey: VDYFJCCKADJTLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.008932
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.3694109
• LogD (pH = 7.4): 2.1407835
• Log P: 2.1673915
• 摩尔折射率: 115.6647 cm^3
• 极化性: 42.59464 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: 1.54
• LOG S: -2.16
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 7