2-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 608841
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNCC(=O)Nc1nccnc1
• Canonical SMILES: COc1cc2CCCc2cc1CNCC(=O)Nc1cnccn1
• InChI: InChI=1S/C17H20N4O2/c1-23-15-8-13-4-2-3-12(13)7-14(15)9-19-11-17(22)21-16-10-18-5-6-20-16/h5-8,10,19H,2-4,9,11H2,1H3,(H,20,21,22)
• InChIKey: HHVRYJYZQPWLEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.337766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5930346
• LogD (pH = 7.4): 1.0585364
• Log P: 1.4530067
• 摩尔折射率: 89.012 cm^3
• 极化性: 33.538616 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.24
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6