N,N-diethyl-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-3-carboxamide

• ChemBase编号: 504753
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c12c(N3CC(C(=O)N(CC)CC)CCC3)ncnc2oc(n1)C
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)c1ncnc2c1nc(o2)C)CC
• InChI: InChI=1S/C16H23N5O2/c1-4-20(5-2)16(22)12-7-6-8-21(9-12)14-13-15(18-10-17-14)23-11(3)19-13/h10,12H,4-9H2,1-3H3
• InChIKey: IVSVPRSPACBICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)piperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1722208
• LogD (pH = 7.4): 1.1724242
• Log P: 1.1724267
• 摩尔折射率: 87.8635 cm^3
• 极化性: 33.206673 Å^3
• 极化表面积: 75.36 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: 1.72
• LOG S: -2.98
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4