{1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 452666
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc(ncc2)CC)CC1)O
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C17H25N5O/c1-3-15-18-7-4-14(20-15)12-22-9-5-13(6-10-22)16(23)17-19-8-11-21(17)2/h4,7-8,11,13,16,23H,3,5-6,9-10,12H2,1-2H3
• InChIKey: RJIIIGWOXCDUAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: {1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}(1-methylimidazol-2-yl)methanol
• 别名: {1-[(2-ethylpyrimidin-4-yl)methyl]piperidin-4-yl}(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5010228
• LogD (pH = 7.4): 1.0782297
• Log P: 1.2110182
• 摩尔折射率: 90.0728 cm^3
• 极化性: 34.617283 Å^3
• 极化表面积: 67.07 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: -0.21
• LOG S: -1.62
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5