(3S,4R)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 829569
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12n(ncc1CN1C[C@H]([C@H](c3c(ccs3)C)CC1)O)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H24N4OS/c1-12-5-7-25-18(12)16-4-6-22(11-17(16)24)10-15-9-20-23-14(3)8-13(2)21-19(15)23/h5,7-9,16-17,24H,4,6,10-11H2,1-3H3/t16-,17-/m1/s1
• InChIKey: JVNQBFMRWGWFHX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.351861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37676355
• LogD (pH = 7.4): 2.1007333
• Log P: 2.625843
• 摩尔折射率: 112.1139 cm^3
• 极化性: 38.302227 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.69
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 3