N,N,4-trimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine

• ChemBase编号: 620728
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1c(c2c(nc(nc2)N(C)C)C)onc1C1COCC1
• Canonical SMILES: Cc1nc(ncc1c1onc(n1)C1COCC1)N(C)C
• InChI: InChI=1S/C13H17N5O2/c1-8-10(6-14-13(15-8)18(2)3)12-16-11(17-20-12)9-4-5-19-7-9/h6,9H,4-5,7H2,1-3H3
• InChIKey: DTGUPCIXLJTANH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4425572
• LogD (pH = 7.4): 1.4434831
• Log P: 1.443495
• 摩尔折射率: 86.0262 cm^3
• 极化性: 27.814465 Å^3
• 极化表面积: 77.17 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: 0
• Log P: 1.58
• LOG S: -2.56
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 3