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

• ChemBase编号: 452194
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: c1(c2nn3c(c2)CN(Cc2nc(ncc2)C(C)C)CC3)nc2c(n1C)cccc2
• Canonical SMILES: CC(c1nccc(n1)CN1CCn2c(C1)cc(n2)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C22H25N7/c1-15(2)21-23-9-8-16(24-21)13-28-10-11-29-17(14-28)12-19(26-29)22-25-18-6-4-5-7-20(18)27(22)3/h4-9,12,15H,10-11,13-14H2,1-3H3
• InChIKey: VGYLZOQXCRIHEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6380703
• LogD (pH = 7.4): 3.5607417
• Log P: 3.602642
• 摩尔折射率: 134.5299 cm^3
• 极化性: 44.85026 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 2.92
• LOG S: -3.51
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4