5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 595298
• 分子式: C19H24N4O2S2
• 平均质量: 404.54946
• 单一同位素质量: 404.13406803
• SMILES: N1(C(=O)c2scnc2)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1cncs1)SCC1CCCO1
• InChI: InChI=1S/C19H24N4O2S2/c1-13-8-21-19(26-11-15-5-3-7-25-15)22-17(13)14-4-2-6-23(10-14)18(24)16-9-20-12-27-16/h8-9,12,14-15H,2-7,10-11H2,1H3
• InChIKey: JICUVYMSBXIRBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-[1-(1,3-thiazol-5-ylcarbonyl)-3-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6752331
• LogD (pH = 7.4): 2.6752677
• Log P: 2.675268
• 摩尔折射率: 109.0243 cm^3
• 极化性: 41.297638 Å^3
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -4.88
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5