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

• ChemBase编号: 706869
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c1(ncc(CN2CCC(c3ncon3)CC2)cn1)N(CC(=O)O)C
• Canonical SMILES: OC(=O)CN(c1ncc(cn1)CN1CCC(CC1)c1nocn1)C
• InChI: InChI=1S/C15H20N6O3/c1-20(9-13(22)23)15-16-6-11(7-17-15)8-21-4-2-12(3-5-21)14-18-10-24-19-14/h6-7,10,12H,2-5,8-9H2,1H3,(H,22,23)
• InChIKey: CWXVLDXHHLZMSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0569625
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.1115417
• LogD (pH = 7.4): -2.3439088
• Log P: -2.1109226
• 摩尔折射率: 88.7609 cm^3
• 极化性: 32.299137 Å^3
• 极化表面积: 108.48 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: 0.03
• LOG S: -5.03
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6