3,6-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase编号: 672027
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c12c(c(nc(n1)C)NCc1cc3c(cc1)CCCC3)c(no2)C
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)CCCC3)c2c(n1)onc2C
• InChI: InChI=1S/C18H20N4O/c1-11-16-17(20-12(2)21-18(16)23-22-11)19-10-13-7-8-14-5-3-4-6-15(14)9-13/h7-9H,3-6,10H2,1-2H3,(H,19,20,21)
• InChIKey: PYDBFUIJBOXAJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC传统名: 3,6-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• 别名: 3,6-dimethyl-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)isoxazolo[5,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.428686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9461823
• LogD (pH = 7.4): 3.94634
• Log P: 3.9463422
• 摩尔折射率: 92.2626 cm^3
• 极化性: 33.962635 Å^3
• 极化表面积: 63.84 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: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.52
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 3