4-cyclopentyl-N-[2-(oxolan-3-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 599641
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1c(nccc1C1CCCC1)NCCC1COCC1
• Canonical SMILES: O1CCC(C1)CCNc1nccc(n1)C1CCCC1
• InChI: InChI=1S/C15H23N3O/c1-2-4-13(3-1)14-6-9-17-15(18-14)16-8-5-12-7-10-19-11-12/h6,9,12-13H,1-5,7-8,10-11H2,(H,16,17,18)
• InChIKey: COPLPJXTJAMIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[2-(oxolan-3-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[2-(oxolan-3-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[2-(tetrahydrofuran-3-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.003942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4090877
• LogD (pH = 7.4): 2.423207
• Log P: 2.4233902
• 摩尔折射率: 77.3483 cm^3
• 极化性: 29.089977 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.17
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 5