4-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 739483
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1n(ccc1c1cc(c2nc(ncc2)SC)ccc1)CC1OCCOC1
• Canonical SMILES: CSc1nccc(n1)c1cccc(c1)c1ccn(n1)CC1OCCOC1
• InChI: InChI=1S/C19H20N4O2S/c1-26-19-20-7-5-17(21-19)14-3-2-4-15(11-14)18-6-8-23(22-18)12-16-13-24-9-10-25-16/h2-8,11,16H,9-10,12-13H2,1H3
• InChIKey: HADYWUCAAWQBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 4-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}-2-(methylsulfanyl)pyrimidine
• 别名: 4-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6446214
• LogD (pH = 7.4): 3.645036
• Log P: 3.6450412
• 摩尔折射率: 113.6472 cm^3
• 极化性: 41.962147 Å^3
• 极化表面积: 62.06 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: 2.62
• LOG S: -4.12
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5