6-methoxy-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidin-4-amine

• ChemBase编号: 788501
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c(ncc1)C)c1c(CNc2ncnc(c2)OC)cccc1
• Canonical SMILES: COc1ncnc(c1)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C16H17N5O/c1-12-17-7-8-21(12)14-6-4-3-5-13(14)10-18-15-9-16(22-2)20-11-19-15/h3-9,11H,10H2,1-2H3,(H,18,19,20)
• InChIKey: VCNNMJCCJNEHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• IUPAC传统名: 6-methoxy-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}pyrimidin-4-amine
• 别名: 6-methoxy-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.971487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1259654
• LogD (pH = 7.4): 2.0296507
• Log P: 2.1644597
• 摩尔折射率: 97.008 cm^3
• 极化性: 32.47563 Å^3
• 极化表面积: 64.86 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.84
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5