6-cyclopropyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine

• ChemBase编号: 378173
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nonc1C)OCCNc1cc(C2CC2)ncn1
• Canonical SMILES: Cc1nonc1OCCNc1ncnc(c1)C1CC1
• InChI: InChI=1S/C12H15N5O2/c1-8-12(17-19-16-8)18-5-4-13-11-6-10(9-2-3-9)14-7-15-11/h6-7,9H,2-5H2,1H3,(H,13,14,15)
• InChIKey: RCIAYGLDMVRTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopropyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine
• IUPAC传统名: 6-cyclopropyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine
• 别名: 6-cyclopropyl-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.15192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61498517
• LogD (pH = 7.4): 0.9794038
• Log P: 0.9868601
• 摩尔折射率: 71.0481 cm^3
• 极化性: 25.3159 Å^3
• 极化表面积: 85.96 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.67
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6