2-ethyl-5-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 465774
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(noc1C1CCN(C(=O)c2cnc(nc2)CC)CC1)C(C)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC(CC1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-4-14-18-9-13(10-19-14)17(23)22-7-5-12(6-8-22)16-20-15(11(2)3)21-24-16/h9-12H,4-8H2,1-3H3
• InChIKey: MMAHQVLZCVZBPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrimidine
• 别名: 2-ethyl-5-{[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.40159
• LogD (pH = 7.4): 2.4016023
• Log P: 2.4016023
• 摩尔折射率: 91.5242 cm^3
• 极化性: 33.65773 Å^3
• 极化表面积: 85.01 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: 0.16
• LOG S: -3.05
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4