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

• ChemBase编号: 461629
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(c1cnc(nc1)NCC)NC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C20H24N6O/c1-3-21-20-23-13-17(14-24-20)19(27)25-18(16-7-5-4-6-8-16)9-11-26-12-10-22-15(26)2/h4-8,10,12-14,18H,3,9,11H2,1-2H3,(H,25,27)(H,21,23,24)
• InChIKey: DIUCWMBNEATLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.793355
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49366677
• LogD (pH = 7.4): 1.2617023
• Log P: 1.5066155
• 摩尔折射率: 107.1152 cm^3
• 极化性: 39.487 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.26
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 8