5-fluoro-2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-4-ol

• ChemBase编号: 354620
• 分子式: C12H16FN5O
• 平均质量: 265.2867432
• 单一同位素质量: 265.13388838
• SMILES: n1c(ncc(c1O)F)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1ncc(c(n1)O)F)CCCc1nccn1C
• InChI: InChI=1S/C12H16FN5O/c1-17-7-5-14-10(17)4-3-6-18(2)12-15-8-9(13)11(19)16-12/h5,7-8H,3-4,6H2,1-2H3,(H,15,16,19)
• InChIKey: ITDLRZLFQYHREZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}pyrimidin-4-ol
• IUPAC传统名: 5-fluoro-2-{methyl[3-(1-methylimidazol-2-yl)propyl]amino}pyrimidin-4-ol
• 别名: 5-fluoro-2-{methyl[3-(1-methyl-1H-imidazol-2-yl)propyl]amino}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.326115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.70586085
• LogD (pH = 7.4): 1.5025524
• Log P: 1.6986791
• 摩尔折射率: 70.8532 cm^3
• 极化性: 25.501663 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.24
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5