6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 632814
• 分子式: C19H19N3O2S2
• 平均质量: 385.50306
• 单一同位素质量: 385.09186886
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C19H19N3O2S2/c1-13-3-2-4-15(11-13)26-14-5-7-21(8-6-14)17(23)16-12-20-19-22(18(16)24)9-10-25-19/h2-4,9-12,14H,5-8H2,1H3
• InChIKey: KKSKYBBLYPKJPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8588314
• LogD (pH = 7.4): 2.8588314
• Log P: 2.8588314
• 摩尔折射率: 106.9247 cm^3
• 极化性: 40.807068 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.95
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3