2-phenyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 381599
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1n2c(cc1CN1Cc3c(nc(nc3)c3ccccc3)C1)CNCC2
• Canonical SMILES: c1ccc(cc1)c1ncc2c(n1)CN(C2)Cc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H20N6/c1-2-4-14(5-3-1)19-21-9-15-11-24(13-18(15)22-19)12-16-8-17-10-20-6-7-25(17)23-16/h1-5,8-9,20H,6-7,10-13H2
• InChIKey: KKRZACPFFINEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 2-phenyl-6-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 2-phenyl-6-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4390575
• LogD (pH = 7.4): 1.2731754
• Log P: 1.7005466
• 摩尔折射率: 118.8588 cm^3
• 极化性: 37.77997 Å^3
• 极化表面积: 58.87 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: 0.06
• LOG S: -1.98
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3