N,1,3-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 764774
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(c1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C12H15N5OS/c1-7-5-9(18-15-7)6-16(3)12-13-11-10(19-12)8(2)14-17(11)4/h5H,6H2,1-4H3
• InChIKey: LVLFNKXDLHYQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N,1,3-trimethyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N,1,3-trimethyl-N-[(3-methylisoxazol-5-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6163024
• LogD (pH = 7.4): 1.6163973
• Log P: 1.6163986
• 摩尔折射率: 85.2512 cm^3
• 极化性: 27.499834 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.23
• LOG S: -2.27
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3