N-[(5-methylpyrazin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)acetamide

• ChemBase编号: 656869
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: C(C(=O)NCc1ncc(nc1)C)C1N(CCC1)C
• Canonical SMILES: O=C(CC1CCCN1C)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H20N4O/c1-10-7-15-11(8-14-10)9-16-13(18)6-12-4-3-5-17(12)2/h7-8,12H,3-6,9H2,1-2H3,(H,16,18)
• InChIKey: QIKJANWPBCIIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)acetamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-(1-methylpyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.150478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0997663
• LogD (pH = 7.4): -2.8272796
• Log P: -0.71056616
• 摩尔折射率: 69.0703 cm^3
• 极化性: 27.038567 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.86
• LOG S: -1.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4