8-methyl-2-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 555104
• 分子式: C18H28N6
• 平均质量: 328.45512
• 单一同位素质量: 328.23754493
• SMILES: c12c(N3CC4(CC3)CCN(CC4)C)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2CCC3(C2)CCN(CC3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H28N6/c1-4-5-15-20-16-14(12-19-23(16)3)17(21-15)24-11-8-18(13-24)6-9-22(2)10-7-18/h12H,4-11,13H2,1-3H3
• InChIKey: IETIFUFMKZRFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-2-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-methyl-2-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}-2,8-diazaspiro[4.5]decane
• 别名: 8-methyl-2-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0186983
• LogD (pH = 7.4): -4.0998327E-4
• Log P: 2.673317
• 摩尔折射率: 109.436 cm^3
• 极化性: 37.179203 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -1.63
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3