N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 492531
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(n(ccn1)CC)CNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCc1nccn1CC
• InChI: InChI=1S/C13H18N6O/c1-3-14-13-17-7-10(8-18-13)12(20)16-9-11-15-5-6-19(11)4-2/h5-8H,3-4,9H2,1-2H3,(H,16,20)(H,14,17,18)
• InChIKey: SDDBTLDJKLZYOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-(ethylamino)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-[(1-ethylimidazol-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-[(1-ethyl-1H-imidazol-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.625326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6454305
• LogD (pH = 7.4): -0.124796376
• Log P: -0.10792252
• 摩尔折射率: 78.1255 cm^3
• 极化性: 28.083426 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: 1.02
• LOG S: -2.07
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6