[1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 621825
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: c12n(ncc1CN1CCC(C(c3n(ccn3)C)O)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H26N6O/c1-13-10-14(2)25-18(22-13)16(11-21-25)12-24-7-4-15(5-8-24)17(26)19-20-6-9-23(19)3/h6,9-11,15,17,26H,4-5,7-8,12H2,1-3H3
• InChIKey: GXXNFSVXAWOKEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: [1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)piperidin-4-yl](1-methylimidazol-2-yl)methanol
• 别名: {1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.6541107
• LogD (pH = 7.4): 0.3165103
• Log P: 0.81876314
• 摩尔折射率: 112.1362 cm^3
• 极化性: 38.388397 Å^3
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.328708
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 0.54
• LOG S: -1.24
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5