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

• ChemBase编号: 755554
• 分子式: C15H18FN5O2
• 平均质量: 319.3341232
• 单一同位素质量: 319.14445306
• SMILES: n1c(c(cnc1NCc1oc(C(=O)NC)cc1)F)N1CCCC1
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C15H18FN5O2/c1-17-14(22)12-5-4-10(23-12)8-18-15-19-9-11(16)13(20-15)21-6-2-3-7-21/h4-5,9H,2-3,6-8H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: RTHLABQJTFLOBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.650315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0744971
• LogD (pH = 7.4): 1.2289299
• Log P: 1.2313377
• 摩尔折射率: 86.2177 cm^3
• 极化性: 30.235565 Å^3
• 极化表面积: 83.29 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: 1.57
• LOG S: -2.87
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5