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

• ChemBase编号: 495225
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(nc(nc(c1CCC(=O)O)C)N)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1nc(N)nc(c1CCC(=O)O)C)Cn1cncn1
• InChI: InChI=1S/C13H19N7O2/c1-8(5-20-7-15-6-16-20)17-12-10(3-4-11(21)22)9(2)18-13(14)19-12/h6-8H,3-5H2,1-2H3,(H,21,22)(H3,14,17,18,19)
• InChIKey: FVACBDILTAHVMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8505588
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.0186546
• LogD (pH = 7.4): -2.1226816
• Log P: -2.0256476
• 摩尔折射率: 94.9614 cm^3
• 极化性: 29.687893 Å^3
• 极化表面积: 131.84 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: 6
• 质子供体: 3
• Log P: 0.01
• LOG S: -2.52
• 极化表面积: 131.84 Å^2
• 可自由旋转的化学键: 7