4-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-2-methoxyphenol

• ChemBase编号: 565309
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: n1c(c(cnc1NCc1cc(c(cc1)O)OC)F)N1CCCC1
• Canonical SMILES: COc1cc(CNc2ncc(c(n2)N2CCCC2)F)ccc1O
• InChI: InChI=1S/C16H19FN4O2/c1-23-14-8-11(4-5-13(14)22)9-18-16-19-10-12(17)15(20-16)21-6-2-3-7-21/h4-5,8,10,22H,2-3,6-7,9H2,1H3,(H,18,19,20)
• InChIKey: YTHAWLBGIQCYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-2-methoxyphenol
• IUPAC传统名: 4-({[5-fluoro-4-(pyrrolidin-1-yl)pyrimidin-2-yl]amino}methyl)-2-methoxyphenol
• 别名: 4-{[(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.92869
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5526905
• LogD (pH = 7.4): 2.7117424
• Log P: 2.7155368
• 摩尔折射率: 88.4183 cm^3
• 极化性: 31.72588 Å^3
• 极化表面积: 70.51 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: 2
• Log P: 2.86
• LOG S: -3.96
• 极化表面积: 70.51 Å^2
• 可自由旋转的化学键: 5