4-cyclobutyl-N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 519011
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: n1c(onc1CCN(c1nc(cc(n1)C)C1CCC1)C)C1CC1
• Canonical SMILES: Cc1nc(nc(c1)C1CCC1)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H23N5O/c1-11-10-14(12-4-3-5-12)19-17(18-11)22(2)9-8-15-20-16(23-21-15)13-6-7-13/h10,12-13H,3-9H2,1-2H3
• InChIKey: MXZCAHOJQCTJFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4337003
• LogD (pH = 7.4): 3.4957159
• Log P: 3.4965682
• 摩尔折射率: 89.5588 cm^3
• 极化性: 32.887512 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: 2.76
• LOG S: -3.84
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6