3-[2-amino-4-methyl-6-({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}amino)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 743462
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c12n(ncc1CNc1nc(nc(c1CCC(=O)O)C)N)cccn2
• Canonical SMILES: OC(=O)CCc1c(NCc2cnn3c2nccc3)nc(nc1C)N
• InChI: InChI=1S/C15H17N7O2/c1-9-11(3-4-12(23)24)13(21-15(16)20-9)18-7-10-8-19-22-6-2-5-17-14(10)22/h2,5-6,8H,3-4,7H2,1H3,(H,23,24)(H3,16,18,20,21)
• InChIKey: XFTOQCKKDLHQAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6002727
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.5782496
• LogD (pH = 7.4): -1.6803697
• Log P: -1.5837928
• 摩尔折射率: 100.7043 cm^3
• 极化性: 32.18386 Å^3
• 极化表面积: 131.32 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: 6
• 质子供体: 3
• Log P: 0.36
• LOG S: -1.62
• 极化表面积: 131.32 Å^2
• 可自由旋转的化学键: 6