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

• ChemBase编号: 696225
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12c(c(nn2C)C)sc(n1)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N[C@H]1COC[C@@H]1N1CCOCC1)C
• InChI: InChI=1S/C14H21N5O2S/c1-9-12-13(18(2)17-9)16-14(22-12)15-10-7-21-8-11(10)19-3-5-20-6-4-19/h10-11H,3-8H2,1-2H3,(H,15,16)/t10-,11-/m0/s1
• InChIKey: JMMCXFYCOAWGGW-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.088853
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10533744
• LogD (pH = 7.4): 0.53254455
• Log P: 0.5419207
• 摩尔折射率: 96.0013 cm^3
• 极化性: 32.66711 Å^3
• 极化表面积: 64.44 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.68
• 极化表面积: 64.44 Å^2
• 可自由旋转的化学键: 3