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

• ChemBase编号: 510106
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: n1c(c(c(nc1N)C)CCC(=O)O)NCc1nc[nH]c1C
• Canonical SMILES: OC(=O)CCc1c(NCc2nc[nH]c2C)nc(nc1C)N
• InChI: InChI=1S/C13H18N6O2/c1-7-9(3-4-11(20)21)12(19-13(14)18-7)15-5-10-8(2)16-6-17-10/h6H,3-5H2,1-2H3,(H,16,17)(H,20,21)(H3,14,15,18,19)
• InChIKey: AAAQRFKQPWQDHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6413841
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.8895748
• LogD (pH = 7.4): -2.0988798
• Log P: -2.1418939
• 摩尔折射率: 80.571 cm^3
• 极化性: 28.701517 Å^3
• 极化表面积: 129.81 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: 5
• 质子供体: 4
• Log P: 0.35
• LOG S: -1.24
• 极化表面积: 129.81 Å^2
• 可自由旋转的化学键: 6