2-(4-methyl-6-{[2-(4-methyl-1H-imidazol-2-yl)ethyl]amino}pyrimidin-2-yl)phenol

• ChemBase编号: 375779
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(cc(n1)C)NCCc1nc(c[nH]1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(NCCc2[nH]cc(n2)C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C17H19N5O/c1-11-9-16(18-8-7-15-19-10-12(2)20-15)22-17(21-11)13-5-3-4-6-14(13)23/h3-6,9-10,23H,7-8H2,1-2H3,(H,19,20)(H,18,21,22)
• InChIKey: QZLRGJSNLXBFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{[2-(4-methyl-1H-imidazol-2-yl)ethyl]amino}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{[2-(4-methyl-1H-imidazol-2-yl)ethyl]amino}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{[2-(4-methyl-1H-imidazol-2-yl)ethyl]amino}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.5497704
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9075406
• LogD (pH = 7.4): 2.0865955
• Log P: 2.0711212
• 摩尔折射率: 101.3984 cm^3
• 极化性: 34.098022 Å^3
• 极化表面积: 86.72 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: 3
• Log P: 2.29
• LOG S: -1.99
• 极化表面积: 86.72 Å^2
• 可自由旋转的化学键: 5