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

• ChemBase编号: 573140
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC(c1nccn1C)C1CC1)C
• InChI: InChI=1S/C14H18N6S/c1-8-11-13(20(3)18-8)17-14(21-11)16-10(9-4-5-9)12-15-6-7-19(12)2/h6-7,9-10H,4-5H2,1-3H3,(H,16,17)
• InChIKey: ARDOXFOLENLWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.065087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2288305
• LogD (pH = 7.4): 1.7212058
• Log P: 1.7361221
• 摩尔折射率: 93.9712 cm^3
• 极化性: 31.2502 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: 1.68
• LOG S: -2.84
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4