N-cyclopentyl-2-(ethylamino)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 832834
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N(C1CCCC1)CC#Cc1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CCCC1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-2-22-21-23-15-18(16-24-21)20(26)25(19-12-6-7-13-19)14-8-11-17-9-4-3-5-10-17/h3-5,9-10,15-16,19H,2,6-7,12-14H2,1H3,(H,22,23,24)
• InChIKey: MISYCSOWAGRJLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(ethylamino)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclopentyl-2-(ethylamino)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide
• 别名: N-cyclopentyl-2-(ethylamino)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.308509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.409033
• LogD (pH = 7.4): 3.409118
• Log P: 3.409119
• 摩尔折射率: 103.1402 cm^3
• 极化性: 38.687817 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.39
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7