N-(furan-3-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 393137
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1cocc1
• InChI: InChI=1S/C17H16N4O2/c1-21(11-13-7-8-23-12-13)16(22)14-9-18-17(19-10-14)20-15-5-3-2-4-6-15/h2-10,12H,11H2,1H3,(H,18,19,20)
• InChIKey: BPBFTXLNGMDUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(3-furylmethyl)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.811508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3311532
• LogD (pH = 7.4): 2.3311565
• Log P: 2.3311584
• 摩尔折射率: 87.1523 cm^3
• 极化性: 32.253315 Å^3
• 极化表面积: 71.26 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: 1.07
• LOG S: -2.36
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5