2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]pyrimidine

• ChemBase编号: 768040
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: c1(c2n(C3CN(c4ncccn4)CCC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: C1CN(CC(C1)n1ccnc1c1nn2c(c1)CNCC2)c1ncccn1
• InChI: InChI=1S/C18H22N8/c1-3-14(13-24(8-1)18-21-4-2-5-22-18)25-9-7-20-17(25)16-11-15-12-19-6-10-26(15)23-16/h2,4-5,7,9,11,14,19H,1,3,6,8,10,12-13H2
• InChIKey: NHFBNPCBXDHZEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidin-1-yl]pyrimidine
• 别名: 2-{1-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0229603
• LogD (pH = 7.4): 0.78618735
• Log P: 1.3543625
• 摩尔折射率: 121.0381 cm^3
• 极化性: 37.811253 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.87
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 3