5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)pyrimidine

• ChemBase编号: 743944
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C2N(Cc3cnc(nc3)c3ccc(cc3)OC)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C21H24N4O2/c1-14-20(15(2)27-24-14)19-5-4-10-25(19)13-16-11-22-21(23-12-16)17-6-8-18(26-3)9-7-17/h6-9,11-12,19H,4-5,10,13H2,1-3H3
• InChIKey: AESBGVMTIGAFFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)pyrimidine
• IUPAC传统名: 5-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)pyrimidine
• 别名: 5-{[2-(3,5-dimethylisoxazol-4-yl)pyrrolidin-1-yl]methyl}-2-(4-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.724992
• LogD (pH = 7.4): 2.4860637
• Log P: 3.1160438
• 摩尔折射率: 116.1463 cm^3
• 极化性: 40.428654 Å^3
• 极化表面积: 64.28 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.13
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5