2-methyl-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 343338
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(c2n(ccn2)C)CCC1
• Canonical SMILES: Cc1nn2c(c1)[nH]c(cc2=O)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C17H22N6O/c1-12-8-15-19-14(9-16(24)23(15)20-12)11-22-6-3-4-13(10-22)17-18-5-7-21(17)2/h5,7-9,13,19H,3-4,6,10-11H2,1-2H3
• InChIKey: LUYFCAYKMIKOQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-5-{[3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl}-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-5-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.656529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0908403
• LogD (pH = 7.4): -0.028827416
• Log P: 0.7547264
• 摩尔折射率: 94.4424 cm^3
• 极化性: 34.591923 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.9
• 极化表面积: 71.22 Å^2
• 可自由旋转的化学键: 3