3-[2-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one

• ChemBase编号: 357421
• 分子式: C20H26N4O3S3
• 平均质量: 466.64044
• 单一同位素质量: 466.11670371
• SMILES: N1(C(=S)SCC1=O)CC(=O)N1CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCC2CCCO2)ncc1C)CN1C(=S)SCC1=O
• InChI: InChI=1S/C20H26N4O3S3/c1-13-8-21-19(29-11-15-5-3-7-27-15)22-18(13)14-4-2-6-23(9-14)16(25)10-24-17(26)12-30-20(24)28/h8,14-15H,2-7,9-12H2,1H3
• InChIKey: LYQVRTGTDCJOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• IUPAC传统名: 3-[2-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-2-oxoethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• 别名: 3-[2-(3-{5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)-2-oxoethyl]-2-thioxo-1,3-thiazolidin-4-one

理论计算性质

JChem

• Acid pKa: 16.224604
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5669415
• LogD (pH = 7.4): 2.5669715
• Log P: 2.5669718
• 摩尔折射率: 125.2294 cm^3
• 极化性: 48.488503 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -5.35
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6