N-ethyl-5-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 795383
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(noc1C1CCN(Cc2cnc(nc2)NCC)CC1)C(C)C
• Canonical SMILES: CCNc1ncc(cn1)CN1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H26N6O/c1-4-18-17-19-9-13(10-20-17)11-23-7-5-14(6-8-23)16-21-15(12(2)3)22-24-16/h9-10,12,14H,4-8,11H2,1-3H3,(H,18,19,20)
• InChIKey: IEGHRBFPFBJJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-({4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine
• 别名: N-ethyl-5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.007002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5869981
• LogD (pH = 7.4): 2.1453617
• Log P: 2.4091253
• 摩尔折射率: 96.8322 cm^3
• 极化性: 35.28759 Å^3
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -1.64
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6