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

• ChemBase编号: 406962
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: OC(=O)CCc1c(NCc2cccc(c2)c2nnn[nH]2)nc(nc1C)N
• InChI: InChI=1S/C16H18N8O2/c1-9-12(5-6-13(25)26)15(20-16(17)19-9)18-8-10-3-2-4-11(7-10)14-21-23-24-22-14/h2-4,7H,5-6,8H2,1H3,(H,25,26)(H3,17,18,19,20)(H,21,22,23,24)
• InChIKey: BYKCCOWUPKGSLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8087916
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -2.0583923
• LogD (pH = 7.4): -2.6737125
• Log P: -1.0263557
• 摩尔折射率: 110.3509 cm^3
• 极化性: 35.437366 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: 1.69
• LOG S: -2.65
• 极化表面积: 155.59 Å^2
• 可自由旋转的化学键: 7