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

• ChemBase编号: 863732
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c12nc(sc1c(nn2C)C)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H19N5OS/c1-11-15-16(21(2)20-11)19-17(24-15)22-9-5-6-12(10-22)14(23)13-7-3-4-8-18-13/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: FLGWRUIAPONHPS-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}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidine-3-carbonyl)pyridine
• 别名: [1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-yl](pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.1457615
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6267786
• LogD (pH = 7.4): 2.6274354
• Log P: 2.6274438
• 摩尔折射率: 104.2437 cm^3
• 极化性: 35.51438 Å^3
• 极化表面积: 63.91 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: 2.03
• LOG S: -3.42
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3