N-[2-(1H-imidazol-4-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 365775
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(ncc(C(=O)NCCc2nc[nH]c2)cn1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H16N6O/c23-15(18-7-6-14-10-17-11-21-14)12-8-19-16(20-9-12)22-13-4-2-1-3-5-13/h1-5,8-11H,6-7H2,(H,17,21)(H,18,23)(H,19,20,22)
• InChIKey: JAICSNQUBZGMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[2-(1H-imidazol-4-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.594921
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.37814742
• LogD (pH = 7.4): 1.1152229
• Log P: 1.1672513
• 摩尔折射率: 86.8742 cm^3
• 极化性: 32.207558 Å^3
• 极化表面积: 95.59 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: 3
• Log P: 0.2
• LOG S: -2.93
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6