4-methyl-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 817586
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(onc1CNc1nc(ccn1)C)c1ccccc1
• Canonical SMILES: Cc1ccnc(n1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C14H13N5O/c1-10-7-8-15-14(17-10)16-9-12-18-13(20-19-12)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,15,16,17)
• InChIKey: DXUOYVYLAPJDSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.451127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4287386
• LogD (pH = 7.4): 2.4516733
• Log P: 2.4519746
• 摩尔折射率: 87.2946 cm^3
• 极化性: 28.266136 Å^3
• 极化表面积: 76.73 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: 2.56
• LOG S: -3.34
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 4