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

• ChemBase编号: 317420
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1n(ccc1c1cc(c2nc(ncc2)SC)ccc1)CC1OCCC1
• Canonical SMILES: CSc1nccc(n1)c1cccc(c1)c1ccn(n1)CC1CCCO1
• InChI: InChI=1S/C19H20N4OS/c1-25-19-20-9-7-17(21-19)14-4-2-5-15(12-14)18-8-10-23(22-18)13-16-6-3-11-24-16/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3
• InChIKey: MMAPCOKIWFRZJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.268919
• LogD (pH = 7.4): 4.269334
• Log P: 4.269339
• 摩尔折射率: 112.1137 cm^3
• 极化性: 41.29973 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.79
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5