6-[4-(pyridin-4-yl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 434546
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)ccs2)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C17H16N4O2S/c22-15(14-11-19-17-21(16(14)23)9-10-24-17)20-7-3-13(4-8-20)12-1-5-18-6-2-12/h1-2,5-6,9-11,13H,3-4,7-8H2
• InChIKey: MARVGHVMKVLAKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(pyridin-4-yl)piperidine-1-carbonyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 6-[4-(pyridin-4-yl)piperidine-1-carbonyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 6-{[4-(4-pyridinyl)-1-piperidinyl]carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0532416
• LogD (pH = 7.4): 1.1666672
• Log P: 1.1683831
• 摩尔折射率: 92.1339 cm^3
• 极化性: 35.111294 Å^3
• 极化表面积: 65.87 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: 4
• 质子供体: 0
• Log P: -1.07
• LOG S: -0.78
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 2