2-methoxy-4-[(1E)-3-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-1-en-1-yl]phenol

• ChemBase编号: 768867
• 分子式: C25H33N3O3S
• 平均质量: 455.61282
• 单一同位素质量: 455.22426293
• SMILES: c1(nc(ncc1C)SCC1OCCC1)C1CN(C/C=C/c2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)c2nc(SCC3CCCO3)ncc2C)ccc1O
• InChI: InChI=1S/C25H33N3O3S/c1-18-15-26-25(32-17-21-8-5-13-31-21)27-24(18)20-7-4-12-28(16-20)11-3-6-19-9-10-22(29)23(14-19)30-2/h3,6,9-10,14-15,20-21,29H,4-5,7-8,11-13,16-17H2,1-2H3/b6-3+
• InChIKey: LLNZFEFBTAHAOJ-ZZXKWVIFSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[(1E)-3-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-1-en-1-yl]phenol
• IUPAC传统名: 2-methoxy-4-[(1E)-3-(3-{5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)prop-1-en-1-yl]phenol
• 别名: 2-methoxy-4-[(1E)-3-(3-{5-methyl-2-[(tetrahydro-2-furanylmethyl)thio]-4-pyrimidinyl}-1-piperidinyl)-1-propen-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.994655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4820745
• LogD (pH = 7.4): 4.1900005
• Log P: 4.6761193
• 摩尔折射率: 132.4654 cm^3
• 极化性: 50.551056 Å^3
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.24
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 7