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

• ChemBase编号: 346500
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: c1(CC(=O)N2CC(c3nc(ncc3C)SCc3ncccc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCc2ccccn2)ncc1C)Cc1c(C)noc1C
• InChI: InChI=1S/C23H27N5O2S/c1-15-12-25-23(31-14-19-8-4-5-9-24-19)26-22(15)18-7-6-10-28(13-18)21(29)11-20-16(2)27-30-17(20)3/h4-5,8-9,12,18H,6-7,10-11,13-14H2,1-3H3
• InChIKey: FEJJOJDIQVLJPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-{1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-3-piperidinyl}-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6538627
• LogD (pH = 7.4): 2.6774042
• Log P: 2.6777132
• 摩尔折射率: 122.8896 cm^3
• 极化性: 46.396576 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -6.08
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6