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

• ChemBase编号: 449792
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c2c(onc2C)ncn1)N1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1ncnc2c1c(C)no2
• InChI: InChI=1S/C18H23N5O3/c1-12-3-4-15(25-12)10-22-6-7-23(9-14(22)5-8-24)17-16-13(2)21-26-18(16)20-11-19-17/h3-4,11,14,24H,5-10H2,1-2H3
• InChIKey: XCTRFIPNAPQWLE-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-[(5-methylfuran-2-yl)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-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethanol
• 别名: 2-[1-[(5-methyl-2-furyl)methyl]-4-(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.018503
• LogD (pH = 7.4): 0.584625
• Log P: 0.8955178
• 摩尔折射率: 98.8094 cm^3
• 极化性: 36.854145 Å^3
• 极化表面积: 91.66 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: 0.46
• LOG S: -1.19
• 极化表面积: 91.66 Å^2
• 可自由旋转的化学键: 5