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

• ChemBase编号: 424193
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(ncc(C(=O)NCCc2occc2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C17H16N4O2/c22-16(18-9-8-15-7-4-10-23-15)13-11-19-17(20-12-13)21-14-5-2-1-3-6-14/h1-7,10-12H,8-9H2,(H,18,22)(H,19,20,21)
• InChIKey: BDAWIZWNZHTXLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.75676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0874376
• LogD (pH = 7.4): 2.0874412
• Log P: 2.087443
• 摩尔折射率: 86.9985 cm^3
• 极化性: 32.255836 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.94
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 6