1-cyclopentyl-3-methyl-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 793685
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12c(c(nn1C1CCCC1)C)C(c1cnc(nc1)NC(C)C)CC(=O)N2
• Canonical SMILES: CC(Nc1ncc(cn1)C1CC(=O)Nc2c1c(C)nn2C1CCCC1)C
• InChI: InChI=1S/C19H26N6O/c1-11(2)22-19-20-9-13(10-21-19)15-8-16(26)23-18-17(15)12(3)24-25(18)14-6-4-5-7-14/h9-11,14-15H,4-8H2,1-3H3,(H,23,26)(H,20,21,22)
• InChIKey: PEIZCEQEUZSRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-methyl-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclopentyl-4-[2-(isopropylamino)pyrimidin-5-yl]-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclopentyl-4-[2-(isopropylamino)pyrimidin-5-yl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.224898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9400005
• LogD (pH = 7.4): 1.9420747
• Log P: 1.9421018
• 摩尔折射率: 113.9624 cm^3
• 极化性: 37.76771 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.76
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4