1-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 363952
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC2N(CC1)CCC2
• Canonical SMILES: CC(c1nc(N2CCN3C(C2)CCC3)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H24N6/c1-11(2)14-18-15-13(9-17-20(15)3)16(19-14)22-8-7-21-6-4-5-12(21)10-22/h9,11-12H,4-8,10H2,1-3H3
• InChIKey: WMNUVQOYHCQHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidine
• 别名: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.67963654
• LogD (pH = 7.4): 0.94879407
• Log P: 2.624184
• 摩尔折射率: 99.7352 cm^3
• 极化性: 33.494568 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 0.81
• LOG S: -1.07
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2