N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 493180
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(oc(cc1)C)C(CNC(=O)c1cnc(nc1)Nc1ccccc1)N(C)C
• Canonical SMILES: Cc1ccc(o1)C(N(C)C)CNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-9-10-18(27-14)17(25(2)3)13-21-19(26)15-11-22-20(23-12-15)24-16-7-5-4-6-8-16/h4-12,17H,13H2,1-3H3,(H,21,26)(H,22,23,24)
• InChIKey: LORBIJKSLZNFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.752491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24455765
• LogD (pH = 7.4): 1.9094838
• Log P: 2.3054564
• 摩尔折射率: 104.9721 cm^3
• 极化性: 39.223156 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.63
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 7