2,5-dimethyl-4-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 455615
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2nc(ncc2C)C)ccc1
• Canonical SMILES: Cc1ncc(c(n1)c1cccc(c1)c1ccn(n1)Cc1noc(n1)C)C
• InChI: InChI=1S/C19H18N6O/c1-12-10-20-13(2)21-19(12)16-6-4-5-15(9-16)17-7-8-25(23-17)11-18-22-14(3)26-24-18/h4-10H,11H2,1-3H3
• InChIKey: MQCGSXDZWQFXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-4-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 2,5-dimethyl-4-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 2,5-dimethyl-4-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-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): 3.7137995
• LogD (pH = 7.4): 3.7149863
• Log P: 3.7150013
• 摩尔折射率: 109.9998 cm^3
• 极化性: 39.005672 Å^3
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.51
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4