4-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 664402
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(N1CC(Cn2c(c3nc(ncc3)C(C)C)ncc2)CCC1)C
• Canonical SMILES: CC(c1nccc(n1)c1nccn1CC1CCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C17H25N5O2S/c1-13(2)16-18-7-6-15(20-16)17-19-8-10-21(17)11-14-5-4-9-22(12-14)25(3,23)24/h6-8,10,13-14H,4-5,9,11-12H2,1-3H3
• InChIKey: RTEFNUYFAKVGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]-1H-imidazol-2-yl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{1-[(1-methanesulfonylpiperidin-3-yl)methyl]imidazol-2-yl}pyrimidine
• 别名: 2-isopropyl-4-(1-{[1-(methylsulfonyl)piperidin-3-yl]methyl}-1H-imidazol-2-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7061723
• LogD (pH = 7.4): 1.708044
• Log P: 1.7080679
• 摩尔折射率: 107.1717 cm^3
• 极化性: 38.561256 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4