3-(5-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

• ChemBase编号: 537181
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cnc(nc1)N1CCCC1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C18H24N6O2/c25-17(26)4-3-15-9-16-13-22(7-8-24(16)21-15)12-14-10-19-18(20-11-14)23-5-1-2-6-23/h9-11H,1-8,12-13H2,(H,25,26)
• InChIKey: KRQHDMOMECFGDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7627604
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5738457
• LogD (pH = 7.4): -2.0288906
• Log P: -1.5785365
• 摩尔折射率: 110.0899 cm^3
• 极化性: 36.865314 Å^3
• 极化表面积: 87.38 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: 1
• Log P: 0.12
• LOG S: -5.28
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6