6-[2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-amine

• ChemBase编号: 607855
• 分子式: C18H24N8O
• 平均质量: 368.43616
• 单一同位素质量: 368.20730743
• SMILES: c1(c(onc1C)C)CN(Cc1nn2c(c1)CN(c1cc(ncn1)N)CC2)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cc2n(n1)CCN(C2)c1ncnc(c1)N
• InChI: InChI=1S/C18H24N8O/c1-12-16(13(2)27-23-12)10-24(3)8-14-6-15-9-25(4-5-26(15)22-14)18-7-17(19)20-11-21-18/h6-7,11H,4-5,8-10H2,1-3H3,(H2,19,20,21)
• InChIKey: UIAMVAYKSCWAMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-amine
• IUPAC传统名: 6-[2-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-4-amine
• 别名: 6-[2-{[[(3,5-dimethyl-4-isoxazolyl)methyl](methyl)amino]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3767647
• LogD (pH = 7.4): 0.6458182
• Log P: 0.86139643
• 摩尔折射率: 117.7191 cm^3
• 极化性: 38.106956 Å^3
• 极化表面积: 102.13 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: 1
• Log P: 0.01
• LOG S: -2.2
• 极化表面积: 102.13 Å^2
• 可自由旋转的化学键: 5