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

• ChemBase编号: 605994
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12n(ncc1CN1CCC(Cn3cncc3)(CC1)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)(O)Cn1ccnc1
• InChI: InChI=1S/C18H24N6O/c1-14-9-15(2)24-17(21-14)16(10-20-24)11-22-6-3-18(25,4-7-22)12-23-8-5-19-13-23/h5,8-10,13,25H,3-4,6-7,11-12H2,1-2H3
• InChIKey: KYTXMFMWLLVUAU-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)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5042458
• LogD (pH = 7.4): -0.46989357
• Log P: 0.074056104
• 摩尔折射率: 107.6119 cm^3
• 极化性: 36.552715 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.8
• 极化表面积: 71.48 Å^2
• 可自由旋转的化学键: 4