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

• ChemBase编号: 669539
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(onc1CNc1nc(nc2c1cccn2)C)C1CCCC1
• Canonical SMILES: Cc1nc(NCc2noc(n2)C2CCCC2)c2c(n1)nccc2
• InChI: InChI=1S/C16H18N6O/c1-10-19-14-12(7-4-8-17-14)15(20-10)18-9-13-21-16(23-22-13)11-5-2-3-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,17,18,19,20)
• InChIKey: XPAWUJPYPGAKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.438955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0646625
• LogD (pH = 7.4): 3.064724
• Log P: 3.0647247
• 摩尔折射率: 89.1294 cm^3
• 极化性: 32.344246 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.8
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 4