6-cyclopropyl-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 681378
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1c(cc(o1)CNc1cc(C2CC2)ncn1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C18H18N4O2/c1-23-14-4-2-3-13(7-14)17-8-15(24-22-17)10-19-18-9-16(12-5-6-12)20-11-21-18/h2-4,7-9,11-12H,5-6,10H2,1H3,(H,19,20,21)
• InChIKey: TUPMIOGREZXOSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.37576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5612557
• LogD (pH = 7.4): 2.9057088
• Log P: 2.9125617
• 摩尔折射率: 92.3798 cm^3
• 极化性: 35.274334 Å^3
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.59
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 6