2-methyl-6-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 507341
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c12c(cnn1cccn2)CN1CC(c2nc([nH]c(=O)c2)C)CCC1
• Canonical SMILES: O=c1cc(nc([nH]1)C)C1CCCN(C1)Cc1cnn2c1nccc2
• InChI: InChI=1S/C17H20N6O/c1-12-20-15(8-16(24)21-12)13-4-2-6-22(10-13)11-14-9-19-23-7-3-5-18-17(14)23/h3,5,7-9,13H,2,4,6,10-11H2,1H3,(H,20,21,24)
• InChIKey: KAWXTBKEEMQMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-3-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-6-(1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}piperidin-3-yl)-3H-pyrimidin-4-one
• 别名: 2-methyl-6-[1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)piperidin-3-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.338062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5219686
• LogD (pH = 7.4): -0.76159966
• Log P: 0.020594507
• 摩尔折射率: 102.9187 cm^3
• 极化性: 34.412067 Å^3
• 极化表面积: 74.89 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: 1
• Log P: 0.62
• LOG S: -2.1
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3