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

• ChemBase编号: 785116
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(N2CCC(Cc3nc(on3)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H20N6O/c1-9-7-13(18-14(15)16-9)20-5-3-11(4-6-20)8-12-17-10(2)21-19-12/h7,11H,3-6,8H2,1-2H3,(H2,15,16,18)
• InChIKey: FJYKQLCRFUUQHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.022774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.0099716475
• LogD (pH = 7.4): 1.1187928
• Log P: 1.8254191
• 摩尔折射率: 82.7548 cm^3
• 极化性: 29.33269 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -3.33
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 3