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

• ChemBase编号: 691756
• 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)CNc1ncc(cn1)CC)OC)CCc1ncccc1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ncc(cn1)CC)CCc1ccccn1
• InChI: InChI=1S/C22H24N6O2/c1-3-15-11-24-22(25-12-15)26-13-16-10-18-19(27-20(16)30-2)14-28(21(18)29)9-7-17-6-4-5-8-23-17/h4-6,8,10-12H,3,7,9,13-14H2,1-2H3,(H,24,25,26)
• InChIKey: FKIWKWVPGLNTTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-ethylpyrimidin-2-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-{[(5-ethylpyrimidin-2-yl)amino]methyl}-2-methoxy-6-[2-(pyridin-2-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 3-{[(5-ethylpyrimidin-2-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: 13.968881
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0130198
• LogD (pH = 7.4): 2.0582454
• Log P: 2.0588536
• 摩尔折射率: 115.2738 cm^3
• 极化性: 42.672832 Å^3
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.31
• 极化表面积: 93.13 Å^2
• 可自由旋转的化学键: 8