(3S,4S)-4-[(dimethylamino)methyl]-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol

• ChemBase编号: 583942
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O/c1-23(2)13-16-9-11-24(14-18(16)26)20-12-17(15-6-4-3-5-7-15)22-19-8-10-21-25(19)20/h3-8,10,12,16,18,26H,9,11,13-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: LXWPYWYQBIQYQY-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(dimethylamino)methyl]-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(dimethylamino)methyl]-1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-ol
• 别名: (3S*,4S*)-4-[(dimethylamino)methyl]-1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.521356
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0207635
• LogD (pH = 7.4): 0.33759165
• Log P: 2.337443
• 摩尔折射率: 113.7515 cm^3
• 极化性: 40.639282 Å^3
• 极化表面积: 56.9 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: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.98
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 4