(1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 701670
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(c2c(nc(n1)C)onc2C)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: Cc1nc2onc(c2c(n1)N1CCC(CC1)C(c1nccn1C)O)C
• InChI: InChI=1S/C17H22N6O2/c1-10-13-15(19-11(2)20-17(13)25-21-10)23-7-4-12(5-8-23)14(24)16-18-6-9-22(16)3/h6,9,12,14,24H,4-5,7-8H2,1-3H3
• InChIKey: NMZYAMOSKZOJCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: [1-(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl](1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328667
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.038401
• LogD (pH = 7.4): 1.4046764
• Log P: 1.4128691
• 摩尔折射率: 94.4813 cm^3
• 极化性: 35.1955 Å^3
• 极化表面积: 93.1 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: 6
• 质子供体: 1
• Log P: -0.82
• LOG S: -3.84
• 极化表面积: 93.1 Å^2
• 可自由旋转的化学键: 3