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

• ChemBase编号: 765767
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: C(=O)(c1cnc(nc1)NCC)N(CCn1c(ncc1)C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(CCn1ccnc1C)C
• InChI: InChI=1S/C14H20N6O/c1-4-15-14-17-9-12(10-18-14)13(21)19(3)7-8-20-6-5-16-11(20)2/h5-6,9-10H,4,7-8H2,1-3H3,(H,15,17,18)
• InChIKey: QOZOSIJZGKWNLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.323875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1256855
• LogD (pH = 7.4): -0.3552563
• Log P: -0.113908365
• 摩尔折射率: 82.8637 cm^3
• 极化性: 29.921793 Å^3
• 极化表面积: 75.94 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: 1
• Log P: -1.07
• LOG S: -1.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6