3-{2-amino-4-methyl-6-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

• ChemBase编号: 459553
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: OC(=O)CCc1c(C)nc(nc1N1CCCC(C1)c1[nH]nc(n1)C)N
• InChI: InChI=1S/C16H23N7O2/c1-9-12(5-6-13(24)25)15(20-16(17)18-9)23-7-3-4-11(8-23)14-19-10(2)21-22-14/h11H,3-8H2,1-2H3,(H,24,25)(H2,17,18,20)(H,19,21,22)
• InChIKey: RELKXFALASTFBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-amino-4-methyl-6-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid
• IUPAC传统名: 3-{2-amino-4-methyl-6-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid
• 别名: 3-{2-amino-4-methyl-6-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-5-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.915632
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.48920554
• LogD (pH = 7.4): -0.61486477
• Log P: -0.49874952
• 摩尔折射率: 96.1797 cm^3
• 极化性: 34.382725 Å^3
• 极化表面积: 133.91 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: 3
• Log P: 0.03
• LOG S: -2.76
• 极化表面积: 133.91 Å^2
• 可自由旋转的化学键: 5