2-methyl-8-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 534345
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n12c(cc(nc1cc(n2)C)C(C)C)N1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CN1CCCC2(C1)CCCN(C2)c1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C20H31N5/c1-15(2)17-12-19(25-18(21-17)11-16(3)22-25)24-10-6-8-20(14-24)7-5-9-23(4)13-20/h11-12,15H,5-10,13-14H2,1-4H3
• InChIKey: WQROTPXNXSGSBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-8-methyl-2,8-diazaspiro[5.5]undecane
• 别名: 2-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-8-methyl-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13299778
• LogD (pH = 7.4): 1.7125396
• Log P: 3.3489208
• 摩尔折射率: 113.2225 cm^3
• 极化性: 39.21598 Å^3
• 极化表面积: 36.67 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: 3
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.74
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2