2-(dimethylamino)-8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 443738
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12n(ncc1CN1CCC3(N=C(NC3=O)N(C)C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C18H25N7O/c1-12-9-13(2)25-15(20-12)14(10-19-25)11-24-7-5-18(6-8-24)16(26)21-17(22-18)23(3)4/h9-10H,5-8,11H2,1-4H3,(H,21,22,26)
• InChIKey: UMDNYGGPWAFEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4836864
• LogD (pH = 7.4): -0.46492738
• Log P: 0.14927787
• 摩尔折射率: 110.8549 cm^3
• 极化性: 37.48622 Å^3
• 极化表面积: 78.13 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: 0.36
• LOG S: -2.1
• 极化表面积: 78.13 Å^2
• 可自由旋转的化学键: 3