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

• ChemBase编号: 663823
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c12c(CN(C(=O)c3cnc(nc3)NCC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN6O/c1-2-21-19-22-7-14(8-23-19)18(27)25-11-15-9-24-26(17(15)12-25)10-13-3-5-16(20)6-4-13/h3-9H,2,10-12H2,1H3,(H,21,22,23)
• InChIKey: WSOZYNBWXAFGAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.313018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5467018
• LogD (pH = 7.4): 1.546835
• Log P: 1.5468366
• 摩尔折射率: 113.2596 cm^3
• 极化性: 36.610275 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.2
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5