7-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 695672
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1Cc2c(c(=O)[nH]c(n2)C)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C17H18N6O3/c1-10-20-14-9-22(4-2-12(14)16(25)21-10)17(26)13-7-19-23-8-11(3-5-24)6-18-15(13)23/h6-8,24H,2-5,9H2,1H3,(H,20,21,25)
• InChIKey: LGKDHNPYKXQYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2-methyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-2-methyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-{[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-2-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222159
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.441128
• LogD (pH = 7.4): -1.4467968
• Log P: -1.44105
• 摩尔折射率: 105.293 cm^3
• 极化性: 34.5256 Å^3
• 极化表面积: 112.19 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: 6
• 质子供体: 2
• Log P: -3.12
• LOG S: -0.43
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 3