3-[(dimethylamino)methyl]-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-ol

• ChemBase编号: 461578
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CC(CN(C)C)(O)CCC1)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1cc(C)n2c(n1)cc(n2)C)C
• InChI: InChI=1S/C17H25N5O2/c1-12-8-15-18-14(9-13(2)22(15)19-12)16(23)21-7-5-6-17(24,11-21)10-20(3)4/h8-9,24H,5-7,10-11H2,1-4H3
• InChIKey: DMPPRZHDMZVVOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Log P: 0.38562262
• 摩尔折射率: 103.4268 cm^3
• 极化性: 34.925 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.022589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8116012
• LogD (pH = 7.4): -1.2144297

Provided by Chembridge

• Log P: -0.62
• LOG S: -2.4
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1