1,4-dimethyl-9-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 698937
• 分子式: C20H32N6
• 平均质量: 356.50828
• 单一同位素质量: 356.26884505
• SMILES: n12c(nc(cc1N1CCC3(N(CCN(C3)C)C)CC1)C(C)C)cc(n2)C
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C20H32N6/c1-15(2)17-13-19(26-18(21-17)12-16(3)22-26)25-8-6-20(7-9-25)14-23(4)10-11-24(20)5/h12-13,15H,6-11,14H2,1-5H3
• InChIKey: KFIKHEXQOHHPOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 9-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 9-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4974432
• LogD (pH = 7.4): 0.16713081
• Log P: 2.1542645
• 摩尔折射率: 117.2307 cm^3
• 极化性: 40.741806 Å^3
• 极化表面积: 39.91 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: 2.06
• LOG S: -2.55
• 极化表面积: 39.91 Å^2
• 可自由旋转的化学键: 2