2-(ethylamino)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 523019
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(nccc1)c1ccc(CNC(=O)c2cnc(nc2)NCC)cc1
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H18N6O/c1-2-18-17-20-11-14(12-21-17)16(24)19-10-13-4-6-15(7-5-13)23-9-3-8-22-23/h3-9,11-12H,2,10H2,1H3,(H,19,24)(H,18,20,21)
• InChIKey: GYEXSJCKCOMDJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[4-(pyrazol-1-yl)phenyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[4-(1H-pyrazol-1-yl)benzyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.728828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4425688
• LogD (pH = 7.4): 1.4427135
• Log P: 1.4427155
• 摩尔折射率: 94.5601 cm^3
• 极化性: 34.705627 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.73
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6