1-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 733749
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCC(C(c2n(ccn2)C)O)CC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H23N5O2/c1-11-14(12(2)23)10-19-17(20-11)22-7-4-13(5-8-22)15(24)16-18-6-9-21(16)3/h6,9-10,13,15,24H,4-5,7-8H2,1-3H3
• InChIKey: OXHQWUKSZHYTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidin-1-yl}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidin-1-yl}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.327044
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.05481123
• LogD (pH = 7.4): 0.4109988
• Log P: 0.41904527
• 摩尔折射率: 92.1699 cm^3
• 极化性: 34.315727 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 1.29
• LOG S: -3.11
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4