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

• ChemBase编号: 631294
• 分子式: C21H28N4O2S3
• 平均质量: 464.66762
• 单一同位素质量: 464.13743916
• SMILES: c1(nc(cs1)C)SCC(=O)N1CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCC2CCCO2)ncc1C)CSc1scc(n1)C
• InChI: InChI=1S/C21H28N4O2S3/c1-14-9-22-20(28-12-17-6-4-8-27-17)24-19(14)16-5-3-7-25(10-16)18(26)13-30-21-23-15(2)11-29-21/h9,11,16-17H,3-8,10,12-13H2,1-2H3
• InChIKey: RVXATNGXALXCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 5-methyl-4-(1-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-3-piperidinyl)-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• Acid pKa: 18.754768
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.495662
• LogD (pH = 7.4): 3.4957316
• Log P: 3.4957325
• 摩尔折射率: 125.0399 cm^3
• 极化性: 48.159176 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -6.19
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 7