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

• ChemBase编号: 728839
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC(c1n(ccn1)C)c1ccccc1
• Canonical SMILES: Cc1ncc(c(n1)NC(c1nccn1C)c1ccccc1)S(=O)(=O)C
• InChI: InChI=1S/C17H19N5O2S/c1-12-19-11-14(25(3,23)24)16(20-12)21-15(13-7-5-4-6-8-13)17-18-9-10-22(17)2/h4-11,15H,1-3H3,(H,19,20,21)
• InChIKey: LATIXBXZFUXMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[(1-methylimidazol-2-yl)(phenyl)methyl]pyrimidin-4-amine
• 别名: 2-methyl-N-[(1-methyl-1H-imidazol-2-yl)(phenyl)methyl]-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 11.69857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9984662
• LogD (pH = 7.4): 1.4546349
• Log P: 1.4667796
• 摩尔折射率: 98.0066 cm^3
• 极化性: 37.04321 Å^3
• 极化表面积: 89.77 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.64
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5