4-[2-(3-methylphenyl)pyrimidin-5-yl]-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 596499
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(n[nH]c1C(C)C)NC(=O)CC2c1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1cnc(nc1)c1cccc(c1)C)C(C)C
• InChI: InChI=1S/C20H21N5O/c1-11(2)18-17-15(8-16(26)23-20(17)25-24-18)14-9-21-19(22-10-14)13-6-4-5-12(3)7-13/h4-7,9-11,15H,8H2,1-3H3,(H2,23,24,25,26)
• InChIKey: KXAZGUICWUDJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methylphenyl)pyrimidin-5-yl]-3-(propan-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-isopropyl-4-[2-(3-methylphenyl)pyrimidin-5-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-isopropyl-4-[2-(3-methylphenyl)pyrimidin-5-yl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.5096245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.915237
• LogD (pH = 7.4): 3.9152794
• Log P: 3.915313
• 摩尔折射率: 114.0923 cm^3
• 极化性: 38.413647 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.36
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3