3-[(dimethylamino)methyl]-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol

• ChemBase编号: 364443
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(cnn1cc(cn2)CN1CC(CN(C)C)(O)CCC1)c1ccccc1
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-24(2)15-21(27)9-6-10-25(16-21)13-17-11-22-20-19(12-23-26(20)14-17)18-7-4-3-5-8-18/h3-5,7-8,11-12,14,27H,6,9-10,13,15-16H2,1-2H3
• InChIKey: XQDLNUSKGXGWSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.041747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.458831
• LogD (pH = 7.4): -0.11674864
• Log P: 1.9594705
• 摩尔折射率: 118.8647 cm^3
• 极化性: 42.883503 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.32
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 5