1-(methoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 358532
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C1(C(=O)NCc2ncc(nc2)C)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H19N3O2/c1-10-6-15-11(7-14-10)8-16-12(17)13(9-18-2)4-3-5-13/h6-7H,3-5,8-9H2,1-2H3,(H,16,17)
• InChIKey: XFVSBGXSUVNYDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-[(5-methylpyrazin-2-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.602719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16192259
• LogD (pH = 7.4): -0.16190784
• Log P: -0.1619074
• 摩尔折射率: 66.7578 cm^3
• 极化性: 26.220125 Å^3
• 极化表面积: 64.11 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: 0.07
• LOG S: -2.39
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5