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

• ChemBase编号: 391132
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1Cc2c(c(=O)[nH]cn2)CC1
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCc2c(C1)nc[nH]c2=O
• InChI: InChI=1S/C16H16N6O3/c23-4-2-10-5-17-14-12(6-20-22(14)7-10)16(25)21-3-1-11-13(8-21)18-9-19-15(11)24/h5-7,9,23H,1-4,8H2,(H,18,19,24)
• InChIKey: JALHHHMLOHNGIT-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]-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]-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}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.365077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4898078
• LogD (pH = 7.4): -1.4938937
• Log P: -1.4897487
• 摩尔折射率: 100.8025 cm^3
• 极化性: 32.699177 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: -3.73
• LOG S: 0.19
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 3