2-phenyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-5H,6H,7H-cyclopenta[d]pyrimidine

• ChemBase编号: 573542
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n12c(nnc1CCN(c1nc(nc3c1CCC3)c1ccccc1)CC2)C(C)C
• Canonical SMILES: CC(c1nnc2n1CCN(CC2)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H26N6/c1-15(2)21-26-25-19-11-12-27(13-14-28(19)21)22-17-9-6-10-18(17)23-20(24-22)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3
• InChIKey: SOEWLLMNHFZJBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-5H,6H,7H-cyclopenta[d]pyrimidine
• IUPAC传统名: 4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidine
• 别名: 3-isopropyl-7-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.0198274
• LogD (pH = 7.4): 4.399191
• Log P: 4.4070086
• 摩尔折射率: 123.7127 cm^3
• 极化性: 42.04211 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3