6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 604015
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n12c(=O)c(C(=O)N3CCN(c4nc(cc(n4)C)C)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C18H21N7O2/c1-11-8-12(2)21-18(20-11)24-6-4-23(5-7-24)16(26)14-10-19-15-9-13(3)22-25(15)17(14)27/h8-10,19H,4-7H2,1-3H3
• InChIKey: KTUJRKPSVRRYFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.882607
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.109369725
• LogD (pH = 7.4): 0.21910693
• Log P: 0.2208451
• 摩尔折射率: 101.4502 cm^3
• 极化性: 36.8678 Å^3
• 极化表面积: 96.25 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.31
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 2