N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 542522
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(c2c(nc(n1)C)onc2C)N(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: Cc1nc2onc(c2c(n1)N(Cc1onc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C16H15N7O2/c1-9-13-15(18-10(2)19-16(13)25-21-9)23(3)8-12-20-14(22-24-12)11-4-6-17-7-5-11/h4-7H,8H2,1-3H3
• InChIKey: GRSKCMQXWAYMNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: N,3,6-trimethyl-N-{[3-(4-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3351636
• LogD (pH = 7.4): 2.335809
• Log P: 2.3358173
• 摩尔折射率: 102.2125 cm^3
• 极化性: 33.86196 Å^3
• 极化表面积: 106.86 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: 8
• 质子供体: 0
• Log P: 0.5
• LOG S: -2.09
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 4