2-phenyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase编号: 837646
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1c(c2c(nc1c1ccccc1)CCC2)NCc1nn2c(c1)CNCC2
• Canonical SMILES: c1ccc(cc1)c1nc(NCc2nn3c(c2)CNCC3)c2c(n1)CCC2
• InChI: InChI=1S/C20H22N6/c1-2-5-14(6-3-1)19-23-18-8-4-7-17(18)20(24-19)22-12-15-11-16-13-21-9-10-26(16)25-15/h1-3,5-6,11,21H,4,7-10,12-13H2,(H,22,23,24)
• InChIKey: FABBWEVYXANSMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.213411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3784895
• LogD (pH = 7.4): 2.4778562
• Log P: 2.9139256
• 摩尔折射率: 125.2484 cm^3
• 极化性: 39.072582 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -1.95
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4