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

• ChemBase编号: 819892
• 分子式: C20H32N6O2
• 平均质量: 388.50708
• 单一同位素质量: 388.25867429
• SMILES: c1(c2c(onc2C)ncn1)N1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C20H32N6O2/c1-14(2)24-7-4-16(5-8-24)26-10-9-25(12-17(26)6-11-27)19-18-15(3)23-28-20(18)22-13-21-19/h13-14,16-17,27H,4-12H2,1-3H3
• InChIKey: BMYXHTYQLFODSR-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-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7878869
• LogD (pH = 7.4): -1.4784435
• Log P: 0.71142584
• 摩尔折射率: 111.2747 cm^3
• 极化性: 42.291492 Å^3
• 极化表面积: 81.76 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: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.72
• 极化表面积: 81.76 Å^2
• 可自由旋转的化学键: 5