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

• ChemBase编号: 644384
• 分子式: C19H24N8
• 平均质量: 364.44746
• 单一同位素质量: 364.21239281
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC2CN(c3ncccn3)CCC2)ccn1
• Canonical SMILES: C1CC(Cn2ccnc2c2nn3c(c2)CNCC3)CN(C1)c1ncccn1
• InChI: InChI=1S/C19H24N8/c1-3-15(14-26(8-1)19-22-4-2-5-23-19)13-25-9-7-21-18(25)17-11-16-12-20-6-10-27(16)24-17/h2,4-5,7,9,11,15,20H,1,3,6,8,10,12-14H2
• InChIKey: GHAJOIHVDMXEGT-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)methyl]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)methyl]piperidin-1-yl}pyrimidine
• 别名: 2-(1-{[1-(2-pyrimidinyl)-3-piperidinyl]methyl}-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): -0.9847043
• LogD (pH = 7.4): 0.83079493
• Log P: 1.399117
• 摩尔折射率: 125.9781 cm^3
• 极化性: 39.651764 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.13
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 4