1-methyl-4-[2-(morpholin-4-yl)pyridin-3-yl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 456926
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C1CC(c2cccnc2N2CCOCC2)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C22H23N5O2/c1-26-22-19(20(25-26)15-6-3-2-4-7-15)17(14-18(28)24-22)16-8-5-9-23-21(16)27-10-12-29-13-11-27/h2-9,17H,10-14H2,1H3,(H,24,28)
• InChIKey: UACAPFVMFCEDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(morpholin-4-yl)pyridin-3-yl]-3-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-methyl-4-[2-(morpholin-4-yl)pyridin-3-yl]-3-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-methyl-4-(2-morpholin-4-ylpyridin-3-yl)-3-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.198627
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0541487
• LogD (pH = 7.4): 2.729441
• Log P: 2.753997
• 摩尔折射率: 123.4101 cm^3
• 极化性: 42.998016 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 2.12
• LOG S: -3.85
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3