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

• ChemBase编号: 355712
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCC(CC1)Cc1onc(n1)C)N
• InChI: InChI=1S/C18H28N6O/c1-4-5-6-15-12(2)20-18(19)22-17(15)24-9-7-14(8-10-24)11-16-21-13(3)23-25-16/h14H,4-11H2,1-3H3,(H2,19,20,22)
• InChIKey: VZNMWJJEMWSRDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: 5-butyl-4-methyl-6-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.722534
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8423793
• LogD (pH = 7.4): 3.0912187
• Log P: 3.5859435
• 摩尔折射率: 101.599 cm^3
• 极化性: 36.593357 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.46
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6