(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 432514
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C16H22N6OS/c1-10-13-15(21(3)19-10)18-16(24-13)22-7-4-11(5-8-22)12(23)14-17-6-9-20(14)2/h6,9,11-12,23H,4-5,7-8H2,1-3H3
• InChIKey: MEBWZFFVXLCUMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0064849
• LogD (pH = 7.4): 1.3614402
• Log P: 1.369471
• 摩尔折射率: 104.8063 cm^3
• 极化性: 35.567867 Å^3
• 极化表面积: 72.0 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: 0.67
• LOG S: -2.3
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 3