4-(5-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase编号: 791193
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1c(noc1CN(Cc1ncncc1)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)C(=O)O)Cc1ccncn1
• InChI: InChI=1S/C16H15N5O3/c1-21(8-13-6-7-17-10-18-13)9-14-19-15(20-24-14)11-2-4-12(5-3-11)16(22)23/h2-7,10H,8-9H2,1H3,(H,22,23)
• InChIKey: DPVOFCGENUHQMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC传统名: 4-(5-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• 别名: 4-(5-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.7092798
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.26405987
• LogD (pH = 7.4): -1.6357965
• Log P: -0.02477169
• 摩尔折射率: 97.9658 cm^3
• 极化性: 32.926468 Å^3
• 极化表面积: 105.24 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: 8
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.2
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 6