5-methanesulfonyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 457485
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(Cc1nc(on1)C)C)C1CNCCC1
• Canonical SMILES: Cc1onc(n1)CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H22N6O3S/c1-10-18-13(20-24-10)9-21(2)15-17-8-12(25(3,22)23)14(19-15)11-5-4-6-16-7-11/h8,11,16H,4-7,9H2,1-3H3
• InChIKey: FBEFPVXVXNRVSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 19.604046
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.9567003
• LogD (pH = 7.4): -1.6097082
• Log P: 0.2732248
• 摩尔折射率: 95.1497 cm^3
• 极化性: 35.852314 Å^3
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.07
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5