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

• ChemBase编号: 666014
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1Cc2c(c(=O)n([nH]2)CCO)CC1
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C18H19N5O4/c1-11-3-2-4-15-19-9-13(18(27)23(11)15)16(25)21-6-5-12-14(10-21)20-22(7-8-24)17(12)26/h2-4,9,20,24H,5-8,10H2,1H3
• InChIKey: BCTUQFYDJYAARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-{6-methyl-4-oxo-4H-pyrido[1,2-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-{6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 3-{[2-(2-hydroxyethyl)-3-oxo-1,2,3,4,5,7-hexahydro-6H-pyrazolo[3,4-c]pyridin-6-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-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): -1.7097068
• LogD (pH = 7.4): -1.7097064
• Log P: -1.7097064
• 摩尔折射率: 110.9957 cm^3
• 极化性: 36.20851 Å^3
• 极化表面积: 105.55 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: -0.75
• LOG S: -2.56
• 极化表面积: 112.7 Å^2
• 可自由旋转的化学键: 3