2-[(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 621355
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(n(cnc1)C(C)C)CN1CCC(Oc2ncccn2)CC1
• Canonical SMILES: CC(n1cncc1CN1CCC(CC1)Oc1ncccn1)C
• InChI: InChI=1S/C16H23N5O/c1-13(2)21-12-17-10-14(21)11-20-8-4-15(5-9-20)22-16-18-6-3-7-19-16/h3,6-7,10,12-13,15H,4-5,8-9,11H2,1-2H3
• InChIKey: JNQYTBRDNJCYSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-({1-[(3-isopropylimidazol-4-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[(1-isopropyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.63487506
• LogD (pH = 7.4): 0.8037946
• Log P: 1.1207196
• 摩尔折射率: 86.0916 cm^3
• 极化性: 32.92153 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 0.7
• LOG S: -0.99
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5