N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-ethylpyrimidin-4-amine

• ChemBase编号: 663488
• 分子式: C12H15N5O
• 平均质量: 245.2804
• 单一同位素质量: 245.12766013
• SMILES: n1c(noc1CNc1ncnc(c1)CC)C1CC1
• Canonical SMILES: CCc1ncnc(c1)NCc1onc(n1)C1CC1
• InChI: InChI=1S/C12H15N5O/c1-2-9-5-10(15-7-14-9)13-6-11-16-12(17-18-11)8-3-4-8/h5,7-8H,2-4,6H2,1H3,(H,13,14,15)
• InChIKey: FCKPEJNBHKMDPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.372112
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4387575
• LogD (pH = 7.4): 1.9203442
• Log P: 1.9320186
• 摩尔折射率: 69.0273 cm^3
• 极化性: 24.585512 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 0.76
• LOG S: -1.64
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5