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

• ChemBase编号: 637606
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12c(N3CC(Cn4c(ncc4)C)CCC3)ncnc2oc(n1)CC
• Canonical SMILES: CCc1oc2c(n1)c(ncn2)N1CCCC(C1)Cn1ccnc1C
• InChI: InChI=1S/C17H22N6O/c1-3-14-21-15-16(19-11-20-17(15)24-14)23-7-4-5-13(10-23)9-22-8-6-18-12(22)2/h6,8,11,13H,3-5,7,9-10H2,1-2H3
• InChIKey: NWZZSDBINXGALS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{2-ethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-3-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 2-ethyl-7-{3-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}[1,3]oxazolo[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): 0.81740797
• LogD (pH = 7.4): 1.5860605
• Log P: 1.8302298
• 摩尔折射率: 91.6821 cm^3
• 极化性: 34.552505 Å^3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.11
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4