1-(4-methyl-2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one

• ChemBase编号: 687990
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(nc(c(cn1)C(=O)C)C)N(CCc1nc(on1)C)C
• Canonical SMILES: Cc1onc(n1)CCN(c1ncc(c(n1)C)C(=O)C)C
• InChI: InChI=1S/C13H17N5O2/c1-8-11(9(2)19)7-14-13(15-8)18(4)6-5-12-16-10(3)20-17-12/h7H,5-6H2,1-4H3
• InChIKey: OZZJITZVGPYJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(4-methyl-2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-5-yl)ethanone
• 别名: 1-(4-methyl-2-{methyl[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amino}pyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.758885
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9151853
• LogD (pH = 7.4): 0.9166006
• Log P: 0.9166187
• 摩尔折射率: 75.9707 cm^3
• 极化性: 27.167717 Å^3
• 极化表面积: 85.01 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: 0
• Log P: 1.38
• LOG S: -2.64
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5