4-cyclopentyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 776374
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(onc1CNc1nc(C2CCCC2)ccn1)C1CCCC1
• Canonical SMILES: c1nc(NCc2noc(n2)C2CCCC2)nc(c1)C1CCCC1
• InChI: InChI=1S/C17H23N5O/c1-2-6-12(5-1)14-9-10-18-17(20-14)19-11-15-21-16(23-22-15)13-7-3-4-8-13/h9-10,12-13H,1-8,11H2,(H,18,19,20)
• InChIKey: YWOKDJHCDVGYKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopentyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclopentyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine
• 别名: 4-cyclopentyl-N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.420488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.708163
• LogD (pH = 7.4): 3.7198346
• Log P: 3.7199862
• 摩尔折射率: 89.8361 cm^3
• 极化性: 33.039482 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.36
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5