6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 495563
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n12c(=O)c(C(=O)N3CCN(C4CN5CCC4CC5)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)nc(c2)C)N1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H26N6O2/c1-13-10-17-20-11-15(19(27)25(17)21-13)18(26)24-8-6-23(7-9-24)16-12-22-4-2-14(16)3-5-22/h10-11,14,16,20H,2-9,12H2,1H3
• InChIKey: VRLKELWJEJFGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazine-1-carbonyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-{[4-(1-azabicyclo[2.2.2]oct-3-yl)-1-piperazinyl]carbonyl}-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.8948145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.1451955
• LogD (pH = 7.4): -2.2541342
• Log P: -0.44839534
• 摩尔折射率: 103.1287 cm^3
• 极化性: 38.84273 Å^3
• 极化表面积: 73.71 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: -1.41
• LOG S: -2.01
• 极化表面积: 76.95 Å^2
• 可自由旋转的化学键: 2