1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 495867
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1n(ccn1)C)C(C)C
• Canonical SMILES: CC(C(c1nccn1C)Nc1nc2c(s1)c(nn2C)C)C
• InChI: InChI=1S/C14H20N6S/c1-8(2)10(12-15-6-7-19(12)4)16-14-17-13-11(21-14)9(3)18-20(13)5/h6-8,10H,1-5H3,(H,16,17)
• InChIKey: IBDSPUXYUGZYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.092122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6923099
• LogD (pH = 7.4): 2.1849184
• Log P: 2.199848
• 摩尔折射率: 95.7734 cm^3
• 极化性: 31.97059 Å^3
• 极化表面积: 60.56 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.29
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4