1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 427440
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCN(CC1)Cc1ncccc1C)C
• InChI: InChI=1S/C18H22N6O/c1-12-5-4-6-19-15(12)11-23-7-9-24(10-8-23)17-16-13(2)22-25-18(16)21-14(3)20-17/h4-6H,7-11H2,1-3H3
• InChIKey: IQGPSSQEQWUARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 3,6-dimethyl-4-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}isoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3659151
• LogD (pH = 7.4): 2.414213
• Log P: 2.474968
• 摩尔折射率: 97.4274 cm^3
• 极化性: 36.51603 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.06
• LOG S: -0.62
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 3