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

• ChemBase编号: 535140
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: N1(C(=O)C#Cc2ccccc2)CC(c2nc(ncc2C)SCC2OCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCC2CCCO2)ncc1C)C#Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2S/c1-18-15-25-24(30-17-21-10-6-14-29-21)26-23(18)20-9-5-13-27(16-20)22(28)12-11-19-7-3-2-4-8-19/h2-4,7-8,15,20-21H,5-6,9-10,13-14,16-17H2,1H3
• InChIKey: SIVBDZTXSKGNCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)-3-phenylprop-2-yn-1-one
• 别名: 5-methyl-4-[1-(3-phenyl-2-propynoyl)-3-piperidinyl]-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4053802
• LogD (pH = 7.4): 4.405411
• Log P: 4.405411
• 摩尔折射率: 119.1659 cm^3
• 极化性: 46.248085 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -7.31
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6