N-[3-(propan-2-yloxy)phenyl]-4-(9H-purin-6-yl)piperazine-1-carboxamide

• ChemBase编号: 633233
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c12c(N3CCN(C(=O)Nc4cc(OC(C)C)ccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(Oc1cccc(c1)NC(=O)N1CCN(CC1)c1ncnc2c1nc[nH]2)C
• InChI: InChI=1S/C19H23N7O2/c1-13(2)28-15-5-3-4-14(10-15)24-19(27)26-8-6-25(7-9-26)18-16-17(21-11-20-16)22-12-23-18/h3-5,10-13H,6-9H2,1-2H3,(H,24,27)(H,20,21,22,23)
• InChIKey: YJXZUFWKFGFKKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(propan-2-yloxy)phenyl]-4-(9H-purin-6-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-isopropoxyphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide
• 别名: N-(3-isopropoxyphenyl)-4-(9H-purin-6-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.838755
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8948548
• LogD (pH = 7.4): 1.9986602
• Log P: 2.0033817
• 摩尔折射率: 107.4112 cm^3
• 极化性: 39.963493 Å^3
• 极化表面积: 99.27 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: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -4.12
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 4