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

• ChemBase编号: 593564
• 分子式: C17H19N7
• 平均质量: 321.37966
• 单一同位素质量: 321.17019364
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc3c(cn2)CCC3)ccn1
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1Cc1ncc2c(n1)CCC2
• InChI: InChI=1S/C17H19N7/c1-2-12-9-20-16(21-14(12)3-1)11-23-6-5-19-17(23)15-8-13-10-18-4-7-24(13)22-15/h5-6,8-9,18H,1-4,7,10-11H2
• InChIKey: QDRDKUHXOVUADH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• 别名: 2-[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-1H-imidazol-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: 1
• LogD (pH = 5.5): -1.1804398
• LogD (pH = 7.4): 0.6367282
• Log P: 1.2049869
• 摩尔折射率: 111.944 cm^3
• 极化性: 34.67401 Å^3
• 极化表面积: 73.45 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: -0.61
• LOG S: -1.32
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 3