4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 779163
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)c1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C16H25N5O/c1-6-13-9-20(7-8-21(13)10(2)3)15-14-11(4)19-22-16(14)18-12(5)17-15/h10,13H,6-9H2,1-5H3
• InChIKey: WRRBFTXGJBOPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}-2-ethyl-1-isopropylpiperazine
• 别名: 4-(3-ethyl-4-isopropyl-1-piperazinyl)-3,6-dimethylisoxazolo[5,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.058741
• LogD (pH = 7.4): 1.8353329
• Log P: 2.9879587
• 摩尔折射率: 88.5629 cm^3
• 极化性: 33.422134 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.38
• LOG S: -1.58
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3