N-ethyl-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidin-4-amine

• ChemBase编号: 751422
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: c12c(CN(c3nc(ccn3)NCC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCNc1ccnc(n1)N1Cc2c(C1)n(nc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H19FN6/c1-2-20-17-7-8-21-18(23-17)24-11-14-9-22-25(16(14)12-24)10-13-3-5-15(19)6-4-13/h3-9H,2,10-12H2,1H3,(H,20,21,23)
• InChIKey: RABHLMAFIJZLMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidin-4-amine
• IUPAC传统名: N-ethyl-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidin-4-amine
• 别名: N-ethyl-2-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.784579
• LogD (pH = 7.4): 2.8291419
• Log P: 2.9513457
• 摩尔折射率: 109.1299 cm^3
• 极化性: 34.87295 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.68
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5