2-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 640041
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c2c(onc2C)ncn1)N1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C20H25N5O2/c1-14-3-5-16(6-4-14)11-24-8-9-25(12-17(24)7-10-26)19-18-15(2)23-27-20(18)22-13-21-19/h3-6,13,17,26H,7-12H2,1-2H3
• InChIKey: FYUHDYHSQLKJSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-1-[(4-methylphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[1-(4-methylbenzyl)-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18849991
• LogD (pH = 7.4): 1.5556353
• Log P: 2.1491313
• 摩尔折射率: 106.31 cm^3
• 极化性: 39.952877 Å^3
• 极化表面积: 78.52 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: 6
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.97
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5