5-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]-N-(propan-2-yl)pyrimidin-2-amine

• ChemBase编号: 742632
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(n(CC(OC)(C)C)ccn1)c1cnc(nc1)NC(C)C
• Canonical SMILES: COC(Cn1ccnc1c1cnc(nc1)NC(C)C)(C)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)19-14-17-8-12(9-18-14)13-16-6-7-20(13)10-15(3,4)21-5/h6-9,11H,10H2,1-5H3,(H,17,18,19)
• InChIKey: IHHHFBCNRNQULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]-N-(propan-2-yl)pyrimidin-2-amine
• IUPAC传统名: N-isopropyl-5-[1-(2-methoxy-2-methylpropyl)imidazol-2-yl]pyrimidin-2-amine
• 别名: N-isopropyl-5-[1-(2-methoxy-2-methylpropyl)-1H-imidazol-2-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.266606
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3380996
• LogD (pH = 7.4): 1.7446433
• Log P: 1.754835
• 摩尔折射率: 95.0831 cm^3
• 极化性: 32.10435 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.24
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6