4-methoxy-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 530703
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(noc1C1CCN(c2cc(ncn2)OC)CC1)C(C)C
• Canonical SMILES: COc1ncnc(c1)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O2/c1-10(2)14-18-15(22-19-14)11-4-6-20(7-5-11)12-8-13(21-3)17-9-16-12/h8-11H,4-7H2,1-3H3
• InChIKey: BSTMRWNBGIEXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-methoxypyrimidine
• 别名: 4-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0920708
• LogD (pH = 7.4): 3.1616943
• Log P: 3.1626594
• 摩尔折射率: 84.9199 cm^3
• 极化性: 30.79559 Å^3
• 极化表面积: 77.17 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: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.51
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 4