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

• ChemBase编号: 423347
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(c(nc(n1)C)NCc1noc(c1)c1ccc(cc1)OC)c(no2)C
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C18H17N5O3/c1-10-16-17(20-11(2)21-18(16)26-22-10)19-9-13-8-15(25-23-13)12-4-6-14(24-3)7-5-12/h4-8H,9H2,1-3H3,(H,19,20,21)
• InChIKey: KJOIYDHJQPZGMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5353446
• LogD (pH = 7.4): 2.5354977
• Log P: 2.5354996
• 摩尔折射率: 97.1771 cm^3
• 极化性: 36.94147 Å^3
• 极化表面积: 99.1 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: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -4.22
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 5