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

• ChemBase编号: 362564
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1nc(ncc1)C(C)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccnc(n1)C(C)C)C1CCC1
• InChI: InChI=1S/C17H21N5O/c1-9(2)16-18-7-6-12(19-16)11-8-13(23)20-17-14(11)15(21-22-17)10-4-3-5-10/h6-7,9-11H,3-5,8H2,1-2H3,(H2,20,21,22,23)
• InChIKey: SHGBTYVEDOVIEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 11.5035715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8658392
• LogD (pH = 7.4): 2.8659503
• Log P: 2.8659852
• 摩尔折射率: 89.8667 cm^3
• 极化性: 32.947807 Å^3

Provided by Chembridge

• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.16