N-[(5-methylpyrazin-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 411366
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1ncc(nc1)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C15H21N5O/c1-10(2)14-16-5-6-20(14)12(4)15(21)19-9-13-8-17-11(3)7-18-13/h5-8,10,12H,9H2,1-4H3,(H,19,21)
• InChIKey: BKSAXYZRJWKRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[(5-methyl-2-pyrazinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.1365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5402254
• LogD (pH = 7.4): 0.27786377
• Log P: 0.41049004
• 摩尔折射率: 79.2171 cm^3
• 极化性: 30.733927 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5