4-cyclobutyl-N,6-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 794584
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(noc1C(C)C)CN(c1nc(cc(n1)C)C1CCC1)C
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H23N5O/c1-10(2)15-19-14(20-22-15)9-21(4)16-17-11(3)8-13(18-16)12-6-5-7-12/h8,10,12H,5-7,9H2,1-4H3
• InChIKey: KDFXKGXPVKPVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N,6-dimethyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,6-dimethylpyrimidin-2-amine
• 别名: 4-cyclobutyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N,6-dimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7231722
• LogD (pH = 7.4): 3.7755113
• Log P: 3.7762222
• 摩尔折射率: 86.6616 cm^3
• 极化性: 31.847628 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 3.49
• LOG S: -4.38
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5