1,3-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 586602
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N[C@H]1COC[C@@H]1N1CCCCC1)C
• InChI: InChI=1S/C15H23N5OS/c1-10-13-14(19(2)18-10)17-15(22-13)16-11-8-21-9-12(11)20-6-4-3-5-7-20/h11-12H,3-9H2,1-2H3,(H,16,17)/t11-,12-/m0/s1
• InChIKey: WZYRGYXENUEXFS-RYUDHWBXSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 13.089281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7687011
• LogD (pH = 7.4): 0.98296344
• Log P: 1.6107873
• 摩尔折射率: 99.0688 cm^3
• 极化性: 33.778114 Å^3
• 极化表面积: 55.21 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: 2.98
• LOG S: -3.08
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 3