N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-6-(propan-2-yl)pyrimidin-4-amine

• ChemBase编号: 769739
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: n1c(onc1CCN(c1nc(nc(c1)C(C)C)C)C)C1CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C16H23N5O/c1-10(2)13-9-15(18-11(3)17-13)21(4)8-7-14-19-16(22-20-14)12-5-6-12/h9-10,12H,5-8H2,1-4H3
• InChIKey: UUFLUDXIHVHCPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.708753
• LogD (pH = 7.4): 3.826466
• Log P: 3.905449
• 摩尔折射率: 87.1604 cm^3
• 极化性: 31.769325 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.49
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6