5-methyl-N-(2-methylpropyl)-N-(3-phenylprop-2-yn-1-yl)pyrazine-2-carboxamide

• ChemBase编号: 791056
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: C(=O)(c1ncc(nc1)C)N(CC(C)C)CC#Cc1ccccc1
• Canonical SMILES: CC(CN(C(=O)c1cnc(cn1)C)CC#Cc1ccccc1)C
• InChI: InChI=1S/C19H21N3O/c1-15(2)14-22(11-7-10-17-8-5-4-6-9-17)19(23)18-13-20-16(3)12-21-18/h4-6,8-9,12-13,15H,11,14H2,1-3H3
• InChIKey: XBGLBXFSAFIHFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7957327
• LogD (pH = 7.4): 2.7957342
• Log P: 2.7957342
• 摩尔折射率: 88.8242 cm^3
• 极化性: 34.521057 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.34
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6