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

• ChemBase编号: 441634
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: n1c(n[nH]c1CNc1nc(nc(c1CCC(=O)O)C)N)c1ccncc1
• Canonical SMILES: OC(=O)CCc1c(NCc2[nH]nc(n2)c2ccncc2)nc(nc1C)N
• InChI: InChI=1S/C16H18N8O2/c1-9-11(2-3-13(25)26)15(22-16(17)20-9)19-8-12-21-14(24-23-12)10-4-6-18-7-5-10/h4-7H,2-3,8H2,1H3,(H,25,26)(H,21,23,24)(H3,17,19,20,22)
• InChIKey: MGAUEVCANGRTEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8168368
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -1.2126654
• LogD (pH = 7.4): -1.4755086
• Log P: -1.2250373
• 摩尔折射率: 108.4314 cm^3
• 极化性: 35.411022 Å^3
• 极化表面积: 155.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 0.67
• LOG S: -2.34
• 极化表面积: 155.59 Å^2
• 可自由旋转的化学键: 7