3-{5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 715022
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1c(nc(nc1C)N)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H22N6O3/c1-10-14(11(2)20-17(18)19-10)8-15(24)22-5-6-23-13(9-22)7-12(21-23)3-4-16(25)26/h7H,3-6,8-9H2,1-2H3,(H,25,26)(H2,18,19,20)
• InChIKey: CQCHDEYQAUGOLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8263097
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4758694
• LogD (pH = 7.4): -3.9173758
• Log P: -2.228271
• 摩尔折射率: 106.3842 cm^3
• 极化性: 35.4211 Å^3
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.9
• LOG S: -2.35
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 5