N-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide

• ChemBase编号: 859391
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: c1(oc(cc1)CNc1nc(ccn1)CCC(F)(F)F)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H15F3N4O2/c1-18-12(22)11-3-2-10(23-11)8-20-13-19-7-5-9(21-13)4-6-14(15,16)17/h2-3,5,7H,4,6,8H2,1H3,(H,18,22)(H,19,20,21)
• InChIKey: UIRFKDDJLHWIBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)furan-2-carboxamide
• 别名: N-methyl-5-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.554552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4333756
• LogD (pH = 7.4): 1.4467988
• Log P: 1.4469731
• 摩尔折射率: 78.3209 cm^3
• 极化性: 27.609829 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.39
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6