2-(ethylamino)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 726359
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(n(cnn1)CCOC)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: COCCn1cnnc1CNC(=O)c1cnc(nc1)NCC
• InChI: InChI=1S/C13H19N7O2/c1-3-14-13-16-6-10(7-17-13)12(21)15-8-11-19-18-9-20(11)4-5-22-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,21)(H,14,16,17)
• InChIKey: IMWJILJRRWCPJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.534176
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4723612
• LogD (pH = 7.4): -1.4721605
• Log P: -1.4721576
• 摩尔折射率: 84.6366 cm^3
• 极化性: 29.807617 Å^3
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.29
• LOG S: -1.64
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 8