1-(4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 422975
• 分子式: C14H19N5O3
• 平均质量: 305.33236
• 单一同位素质量: 305.14878949
• SMILES: c12c(N3CC(CN(C(=O)C)CC3)O)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCN(CC(C1)O)C(=O)C
• InChI: InChI=1S/C14H19N5O3/c1-3-11-17-12-13(15-8-16-14(12)22-11)19-5-4-18(9(2)20)6-10(21)7-19/h8,10,21H,3-7H2,1-2H3
• InChIKey: ONGMUPKDJPHIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-hydroxy-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-6-hydroxy-1,4-diazepan-1-yl)ethanone
• 别名: 1-acetyl-4-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.480564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2665963
• LogD (pH = 7.4): -0.26640445
• Log P: -0.26640195
• 摩尔折射率: 79.4335 cm^3
• 极化性: 30.20013 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.51
• LOG S: -1.45
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 2