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

• ChemBase编号: 432863
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c12c(CN(c3cc(N4CCOCC4)ncn3)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C20H21FN6O/c21-17-3-1-15(2-4-17)11-27-18-13-26(12-16(18)10-24-27)20-9-19(22-14-23-20)25-5-7-28-8-6-25/h1-4,9-10,14H,5-8,11-13H2
• InChIKey: QMTDEENTJQLPJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidin-4-yl)morpholine
• IUPAC传统名: 4-(6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrimidin-4-yl)morpholine
• 别名: 1-(4-fluorobenzyl)-5-(6-morpholin-4-ylpyrimidin-4-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7135159
• LogD (pH = 7.4): 2.8371453
• Log P: 2.9269745
• 摩尔折射率: 118.0581 cm^3
• 极化性: 38.538536 Å^3
• 极化表面积: 59.31 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: 0
• Log P: 1.15
• LOG S: -2.96
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 4