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

• ChemBase编号: 858956
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c12c(c(nc(n1)C)NC1Cc3c(CC1)cccc3)c(no2)C
• Canonical SMILES: Cc1nc(NC2CCc3c(C2)cccc3)c2c(n1)onc2C
• InChI: InChI=1S/C17H18N4O/c1-10-15-16(18-11(2)19-17(15)22-21-10)20-14-8-7-12-5-3-4-6-13(12)9-14/h3-6,14H,7-9H2,1-2H3,(H,18,19,20)
• InChIKey: SLIJEMCBAPEKMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.971458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3636575
• LogD (pH = 7.4): 3.3638186
• Log P: 3.3638208
• 摩尔折射率: 87.1162 cm^3
• 极化性: 32.124866 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.15
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2