{2-[2-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl}dimethylamine

• ChemBase编号: 535051
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12c(N3CC(c4n(ccn4)CCN(C)C)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1nc2c(o1)ncnc2N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H27N7O/c1-4-15-23-16-18(21-13-22-19(16)27-15)26-8-5-6-14(12-26)17-20-7-9-25(17)11-10-24(2)3/h7,9,13-14H,4-6,8,10-12H2,1-3H3
• InChIKey: NZWXUVISSRAVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidin-3-yl)imidazol-1-yl]ethyl}dimethylamine
• 别名: (2-{2-[1-(2-ethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.786765
• LogD (pH = 7.4): 0.3731796
• Log P: 1.962444
• 摩尔折射率: 105.1032 cm^3
• 极化性: 39.755707 Å^3
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.28
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 6