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

• ChemBase编号: 508579
• 分子式: C21H20N8
• 平均质量: 384.4371
• 单一同位素质量: 384.18109268
• SMILES: c1(c2nn3c(c2)CN(Cc2c4n(nc2)cccn4)CC3)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c(nc2c1cccc2)c1nn2c(c1)CN(CC2)Cc1cnn2c1nccc2
• InChI: InChI=1S/C21H20N8/c1-26-19-6-3-2-5-17(19)24-21(26)18-11-16-14-27(9-10-28(16)25-18)13-15-12-23-29-8-4-7-22-20(15)29/h2-8,11-12H,9-10,13-14H2,1H3
• InChIKey: OHQCDJYTEYNYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(5-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)-1,3-benzodiazole
• 别名: 3-{[2-(1-methyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.104329
• LogD (pH = 7.4): 2.3218977
• Log P: 2.4157336
• 摩尔折射率: 142.2776 cm^3
• 极化性: 43.233467 Å^3
• 极化表面积: 69.07 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: 0
• Log P: 2.77
• LOG S: -4.47
• 极化表面积: 69.07 Å^2
• 可自由旋转的化学键: 3