2-(2-hydroxyethyl)-6-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 750309
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12c(C(=O)N3Cc4c(c(=O)n([nH]4)CCO)CC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1c(C)nn2c1nc(C)cc2C
• InChI: InChI=1S/C18H22N6O3/c1-10-8-11(2)24-16(19-10)15(12(3)20-24)18(27)22-5-4-13-14(9-22)21-23(6-7-25)17(13)26/h8,21,25H,4-7,9H2,1-3H3
• InChIKey: SZYJRZFFKBSGGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-3-yl)carbonyl]-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2642834
• LogD (pH = 7.4): -1.2642319
• Log P: -1.2642313
• 摩尔折射率: 121.5357 cm^3
• 极化性: 36.612568 Å^3
• 极化表面积: 103.07 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: 5
• 质子供体: 2
• Log P: -1.54
• LOG S: -1.9
• 极化表面积: 108.52 Å^2
• 可自由旋转的化学键: 3