N-[(5-methylpyrazin-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 520611
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C16H20N4O2/c1-12-8-18-13(9-17-12)10-19-16(21)15-5-4-14(22-15)11-20-6-2-3-7-20/h4-5,8-9H,2-3,6-7,10-11H2,1H3,(H,19,21)
• InChIKey: MGQURMJWWCLRDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.723325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4947858
• LogD (pH = 7.4): -0.7444872
• Log P: -0.1230255
• 摩尔折射率: 82.7533 cm^3
• 极化性: 31.457966 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.82
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5