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

• ChemBase编号: 375159
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)c1nc(ncc1)C(C)C)CC2
• Canonical SMILES: O=C(c1ccnc(n1)C(C)C)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N7O/c1-13(2)19-22-8-7-17(25-19)21(29)27-9-10-28-14(12-27)11-18(26-28)20-23-15-5-3-4-6-16(15)24-20/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,24)
• InChIKey: LUNYYHDEUVACGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(propan-2-yl)pyrimidine-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[5-(2-isopropylpyrimidine-4-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]-1H-1,3-benzodiazole
• 别名: 2-(1H-benzimidazol-2-yl)-5-[(2-isopropylpyrimidin-4-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 10.216122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8983488
• LogD (pH = 7.4): 2.9111805
• Log P: 2.9119234
• 摩尔折射率: 130.1125 cm^3
• 极化性: 42.615196 Å^3
• 极化表面积: 92.59 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: 2.43
• LOG S: -4.1
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3