(3S,4S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(dimethylamino)methyl]piperidin-3-ol

• ChemBase编号: 346164
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c12nc(sc1c(nn2C)C)N1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)c1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C14H23N5OS/c1-9-12-13(18(4)16-9)15-14(21-12)19-6-5-10(7-17(2)3)11(20)8-19/h10-11,20H,5-8H2,1-4H3/t10-,11+/m0/s1
• InChIKey: NFRBFNOTYSJOQK-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-[(dimethylamino)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(dimethylamino)methyl]-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-ol
• 别名: (3S*,4S*)-4-[(dimethylamino)methyl]-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.51958
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4281921
• LogD (pH = 7.4): -1.0697831
• Log P: 0.93006873
• 摩尔折射率: 96.2594 cm^3
• 极化性: 32.592003 Å^3
• 极化表面积: 57.42 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: 0.23
• LOG S: -0.65
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3