2-(ethylamino)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]pyrimidine-5-carboxamide

• ChemBase编号: 587592
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(CCn1cncc1)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccccc1)CCn1cncc1
• InChI: InChI=1S/C19H22N6O/c1-2-21-19-22-12-16(13-23-19)18(26)24-17(15-6-4-3-5-7-15)8-10-25-11-9-20-14-25/h3-7,9,11-14,17H,2,8,10H2,1H3,(H,24,26)(H,21,22,23)
• InChIKey: QGJNYIOOBRGOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[3-(imidazol-1-yl)-1-phenylpropyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[3-(1H-imidazol-1-yl)-1-phenylpropyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.793355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.85064405
• LogD (pH = 7.4): 1.314906
• Log P: 1.3835508
• 摩尔折射率: 102.6745 cm^3
• 极化性: 37.723965 Å^3
• 极化表面积: 84.73 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.09
• 极化表面积: 84.73 Å^2