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

• ChemBase编号: 653134
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1c(onc1C(C)C)C1CN(c2nc(nc(c2)OC)N)CCC1
• Canonical SMILES: COc1nc(N)nc(c1)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C15H22N6O2/c1-9(2)13-19-14(23-20-13)10-5-4-6-21(8-10)11-7-12(22-3)18-15(16)17-11/h7,9-10H,4-6,8H2,1-3H3,(H2,16,17,18)
• InChIKey: HYGPOLXYWFVLLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354654
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.862134
• LogD (pH = 7.4): 3.0754654
• Log P: 3.1950448
• 摩尔折射率: 89.4123 cm^3
• 极化性: 31.954847 Å^3
• 极化表面积: 103.19 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: 1
• Log P: 2.6
• LOG S: -3.75
• 极化表面积: 103.19 Å^2
• 可自由旋转的化学键: 4