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

• ChemBase编号: 369750
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: n1c(N2Cc3n(nc(c3)CCC(=O)O)CC2)c(c(nc1N1CCCC1)C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)c1nc(nc(c1C)C)N1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-13-14(2)20-19(23-7-3-4-8-23)21-18(13)24-9-10-25-16(12-24)11-15(22-25)5-6-17(26)27/h11H,3-10,12H2,1-2H3,(H,26,27)
• InChIKey: BCCAQJUMKFHFGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.791213
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29537198
• LogD (pH = 7.4): -0.015376768
• Log P: 0.27932888
• 摩尔折射率: 115.922 cm^3
• 极化性: 38.173218 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.13
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5