N-cyclopentyl-2,5-dimethyl-N-(prop-2-en-1-yl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase编号: 758944
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c12c(nc(nc1oc(n2)C)C)N(C1CCCC1)CC=C
• Canonical SMILES: C=CCN(c1nc(C)nc2c1nc(o2)C)C1CCCC1
• InChI: InChI=1S/C15H20N4O/c1-4-9-19(12-7-5-6-8-12)14-13-15(17-10(2)16-14)20-11(3)18-13/h4,12H,1,5-9H2,2-3H3
• InChIKey: LCRCFLYQPXNCPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2,5-dimethyl-N-(prop-2-en-1-yl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC传统名: N-cyclopentyl-2,5-dimethyl-N-(prop-2-en-1-yl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• 别名: N-allyl-N-cyclopentyl-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4350624
• LogD (pH = 7.4): 3.435067
• Log P: 3.435067
• 摩尔折射率: 78.7231 cm^3
• 极化性: 29.80916 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.04
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4