N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 374001
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1n(cnc1)CC)C1CNCCC1
• Canonical SMILES: CCn1cncc1CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H24N6O2S/c1-3-22-11-18-8-13(22)9-19-16-20-10-14(25(2,23)24)15(21-16)12-5-4-6-17-7-12/h8,10-12,17H,3-7,9H2,1-2H3,(H,19,20,21)
• InChIKey: LPTQWECYJOHOMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.017986
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0717726
• LogD (pH = 7.4): -2.3740103
• Log P: -0.4610481
• 摩尔折射率: 98.825 cm^3
• 极化性: 37.481476 Å^3
• 极化表面积: 101.8 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: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -1.06
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6