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

• ChemBase编号: 555943
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1n(ccc1c1cc(c2nc(ccn2)OC)ccc1)CC1OCCC1
• Canonical SMILES: COc1ccnc(n1)c1cccc(c1)c1ccn(n1)CC1CCCO1
• InChI: InChI=1S/C19H20N4O2/c1-24-18-7-9-20-19(21-18)15-5-2-4-14(12-15)17-8-10-23(22-17)13-16-6-3-11-25-16/h2,4-5,7-10,12,16H,3,6,11,13H2,1H3
• InChIKey: FZKMLLYJAMPBMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.529682
• LogD (pH = 7.4): 3.5318382
• Log P: 3.5318656
• 摩尔折射率: 116.8324 cm^3
• 极化性: 38.191826 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: 3.29
• LOG S: -4.46
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5