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

• ChemBase编号: 324294
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12c(onc2C)ncnc1NCc1c(N2CCN(CCC2)C)nccc1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H23N7O/c1-13-15-16(21-12-22-18(15)26-23-13)20-11-14-5-3-6-19-17(14)25-8-4-7-24(2)9-10-25/h3,5-6,12H,4,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: GNLANJRYHLAJDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.028248
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.8069183
• LogD (pH = 7.4): 0.049823955
• Log P: 1.115608
• 摩尔折射率: 103.6567 cm^3
• 极化性: 37.8142 Å^3
• 极化表面积: 83.21 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: 1
• Log P: 0.92
• LOG S: -1.55
• 极化表面积: 83.21 Å^2
• 可自由旋转的化学键: 4