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

• ChemBase编号: 862174
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCN(CC1)Cc1noc(n1)C)N
• InChI: InChI=1S/C16H23N7O/c1-4-5-13-11(2)18-16(17)20-15(13)23-8-6-22(7-9-23)10-14-19-12(3)24-21-14/h4H,1,5-10H2,2-3H3,(H2,17,18,20)
• InChIKey: PRFIMOVHPUHUIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.982416
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16161191
• LogD (pH = 7.4): 1.4558762
• Log P: 2.0096307
• 摩尔折射率: 96.2198 cm^3
• 极化性: 34.35486 Å^3
• 极化表面积: 97.2 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: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.63
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5