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

• ChemBase编号: 620512
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNc1nc(ncc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNc1ccnc(n1)C)C1CCCC1
• InChI: InChI=1S/C19H23N5O2/c1-12-20-8-7-17(22-12)21-10-13-9-15-16(23-18(13)26-2)11-24(19(15)25)14-5-3-4-6-14/h7-9,14H,3-6,10-11H2,1-2H3,(H,20,21,22)
• InChIKey: BYAVOMNFAXNEDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997607
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1921719
• LogD (pH = 7.4): 2.061181
• Log P: 2.1018822
• 摩尔折射率: 100.4038 cm^3
• 极化性: 36.939186 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: 1.86
• LOG S: -3.37
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5