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

• ChemBase编号: 518432
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: n1c(noc1Cc1c(nc(nc1C)N)C)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C16H24N6O/c1-10-13(11(2)19-16(17)18-10)9-15-20-14(21-23-15)8-12-4-6-22(3)7-5-12/h12H,4-9H2,1-3H3,(H2,17,18,19)
• InChIKey: SMYAGNRTHFLUPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.8946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0504534
• LogD (pH = 7.4): -0.25988784
• Log P: 1.2096249
• 摩尔折射率: 91.2562 cm^3
• 极化性: 33.299217 Å^3
• 极化表面积: 93.96 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: 1
• Log P: 0.9
• LOG S: -1.27
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 4