N-ethyl-2-(methylamino)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

• ChemBase编号: 671141
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C(=O)(c1cnc(nc1)NC)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1)NC)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H20N4O/c1-3-21(11-7-10-14-8-5-4-6-9-14)16(22)15-12-19-17(18-2)20-13-15/h4-10,12-13H,3,11H2,1-2H3,(H,18,19,20)/b10-7+
• InChIKey: XPDRVDQYIWPNHM-JXMROGBWSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(methylamino)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• IUPAC传统名: N-ethyl-2-(methylamino)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide
• 别名: N-ethyl-2-(methylamino)-N-[(2E)-3-phenylprop-2-en-1-yl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.815466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.190395
• LogD (pH = 7.4): 2.1904876
• Log P: 2.1904888
• 摩尔折射率: 91.4137 cm^3
• 极化性: 32.989006 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.35
• LOG S: -2.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6