4-methyl-6-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine

• ChemBase编号: 399090
• 分子式: C15H20N6O
• 平均质量: 300.3589
• 单一同位素质量: 300.16985929
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC(c2ncon2)CCC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCCC(C1)c1nocn1)N
• InChI: InChI=1S/C15H20N6O/c1-3-5-12-10(2)18-15(16)19-14(12)21-7-4-6-11(8-21)13-17-9-22-20-13/h3,9,11H,1,4-8H2,2H3,(H2,16,18,19)
• InChIKey: SUKYTBUVNRVUSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-(prop-2-en-1-yl)pyrimidin-2-amine
• 别名: 5-allyl-4-methyl-6-[3-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.98509
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8511449
• LogD (pH = 7.4): 2.058455
• Log P: 2.6241841
• 摩尔折射率: 87.8723 cm^3
• 极化性: 30.991785 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.72
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4