2-(1-methyl-1H-indazol-3-yl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 553768
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2nc(cc(=O)[nH]2)C2CCNCC2)nn(c2c1cccc2)C
• Canonical SMILES: O=c1cc(nc([nH]1)c1nn(c2c1cccc2)C)C1CCNCC1
• InChI: InChI=1S/C17H19N5O/c1-22-14-5-3-2-4-12(14)16(21-22)17-19-13(10-15(23)20-17)11-6-8-18-9-7-11/h2-5,10-11,18H,6-9H2,1H3,(H,19,20,23)
• InChIKey: YOICBPUVSXHJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-indazol-3-yl)-6-(piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-(1-methylindazol-3-yl)-6-(piperidin-4-yl)-3H-pyrimidin-4-one
• 别名: 2-(1-methyl-1H-indazol-3-yl)-6-piperidin-4-ylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.652069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0566566
• LogD (pH = 7.4): -1.0432906
• Log P: 0.044454545
• 摩尔折射率: 100.9242 cm^3
• 极化性: 34.735054 Å^3
• 极化表面积: 71.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.24
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2