4-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine

• ChemBase编号: 819031
• 分子式: C19H20N8
• 平均质量: 360.4157
• 单一同位素质量: 360.18109268
• SMILES: c1(c2nc3c([nH]2)ccc(c3C)C)nn2c(c1)CN(c1nc(ncc1)N)CC2
• Canonical SMILES: Nc1nccc(n1)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H20N8/c1-11-3-4-14-17(12(11)2)24-18(22-14)15-9-13-10-26(7-8-27(13)25-15)16-5-6-21-19(20)23-16/h3-6,9H,7-8,10H2,1-2H3,(H,22,24)(H2,20,21,23)
• InChIKey: UZCCWORAVYZBFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine
• IUPAC传统名: 4-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]pyrimidin-2-amine
• 别名: 4-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 10.957443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8623277
• LogD (pH = 7.4): 3.0037658
• Log P: 3.2266278
• 摩尔折射率: 127.2578 cm^3
• 极化性: 40.04969 Å^3
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -4.71
• 极化表面积: 101.54 Å^2
• 可自由旋转的化学键: 2