4-ethyl-5-methyl-2-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidine

• ChemBase编号: 435686
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(ncc(c(n1)CC)C)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C16H23N5O/c1-4-14-11(2)10-17-16(19-14)21-7-5-13(6-8-21)9-15-18-12(3)20-22-15/h10,13H,4-9H2,1-3H3
• InChIKey: JWVFORNCJWDYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1197631
• LogD (pH = 7.4): 3.128422
• Log P: 3.1285336
• 摩尔折射率: 87.409 cm^3
• 极化性: 31.774176 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -5.09
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4