5-methanesulfonyl-2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 387517
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1n(cnc1)CC(C)C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C14H21N5O2S/c1-10(2)8-19-9-15-5-12(19)6-17-14-13(22(4,20)21)7-16-11(3)18-14/h5,7,9-10H,6,8H2,1-4H3,(H,16,17,18)
• InChIKey: FHUJSTFKLAKWNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrimidin-4-amine
• 别名: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.13577
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1007887
• LogD (pH = 7.4): 0.4335942
• Log P: 0.46949917
• 摩尔折射率: 87.9434 cm^3
• 极化性: 33.002575 Å^3
• 极化表面积: 89.77 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: 1.02
• LOG S: -3.19
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6