5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 424050
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)c2c(nc(nc2)N(C)C)C)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C18H26N6O3/c1-12-13(11-19-18(20-12)23(2)3)17(25)24-9-6-5-7-14(24)16-21-15(22-27-16)8-10-26-4/h11,14H,5-10H2,1-4H3
• InChIKey: LYRVAKGBGNLREG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-{2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-({2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.4335512
• LogD (pH = 7.4): 1.4344958
• Log P: 1.4345078
• 摩尔折射率: 102.7804 cm^3
• 极化性: 37.375816 Å^3
• 极化表面积: 97.48 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: 7
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.29
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6