2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 464985
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCC1c1ccccn1)C
• InChI: InChI=1S/C15H17N5S/c1-10-13-14(19(2)18-10)17-15(21-13)20-9-5-7-12(20)11-6-3-4-8-16-11/h3-4,6,8,12H,5,7,9H2,1-2H3
• InChIKey: QNRLWRSCDYDLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidin-2-yl)pyridine
• 别名: 1,3-dimethyl-5-(2-pyridin-2-ylpyrrolidin-1-yl)-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6676612
• LogD (pH = 7.4): 2.681851
• Log P: 2.682035
• 摩尔折射率: 93.9474 cm^3
• 极化性: 31.756474 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.29
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2