N4-methyl-N2-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-2,4-diamine

• ChemBase编号: 538523
• 分子式: C12H18N6O
• 平均质量: 262.31092
• 单一同位素质量: 262.15420923
• SMILES: n1c(onc1CCNc1nc(ccn1)NC)C(C)C
• Canonical SMILES: CNc1ccnc(n1)NCCc1noc(n1)C(C)C
• InChI: InChI=1S/C12H18N6O/c1-8(2)11-16-10(18-19-11)5-7-15-12-14-6-4-9(13-3)17-12/h4,6,8H,5,7H2,1-3H3,(H2,13,14,15,17)
• InChIKey: PHEBCQIQFJEAPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N2-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N4-methylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N~4~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.751243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7216258
• LogD (pH = 7.4): 1.7430998
• Log P: 1.9673069
• 摩尔折射率: 76.4503 cm^3
• 极化性: 26.459929 Å^3
• 极化表面积: 88.76 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: 2
• Log P: 1.73
• LOG S: -2.59
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 6