N-[(5-methylpyrazin-2-yl)methyl]-3-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 704977
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: C(=O)(c1cc(C2CNCC2)ccc1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)C1CNCC1
• InChI: InChI=1S/C17H20N4O/c1-12-8-20-16(10-19-12)11-21-17(22)14-4-2-3-13(7-14)15-5-6-18-9-15/h2-4,7-8,10,15,18H,5-6,9,11H2,1H3,(H,21,22)
• InChIKey: QHLUXLJRDVEHRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-3-(pyrrolidin-3-yl)benzamide
• 别名: N-[(5-methyl-2-pyrazinyl)methyl]-3-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.800526
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9508114
• LogD (pH = 7.4): -2.7512348
• Log P: 0.28798246
• 摩尔折射率: 85.1442 cm^3
• 极化性: 32.648052 Å^3
• 极化表面积: 66.91 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: 2
• Log P: 0.36
• LOG S: -1.67
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4