2-ethyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyrimidine-5-carboxamide

• ChemBase编号: 314401
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: C(=O)(c1cnc(nc1)CC)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(CC(C)C)CC#Cc1ccccc1
• InChI: InChI=1S/C20H23N3O/c1-4-19-21-13-18(14-22-19)20(24)23(15-16(2)3)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,13-14,16H,4,12,15H2,1-3H3
• InChIKey: JWDNMHDSUHRDQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7935128
• LogD (pH = 7.4): 3.7935245
• Log P: 3.7935247
• 摩尔折射率: 94.8341 cm^3
• 极化性: 36.36285 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 2.75
• LOG S: -3.9
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 7