N-[(5-methylpyrazin-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 839648
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cc(C)cc2C)NCc1ncc(nc1)C
• InChI: InChI=1S/C19H22N4O/c1-11-5-12(2)19-17(6-11)16(14(4)23-19)7-18(24)22-10-15-9-20-13(3)8-21-15/h5-6,8-9,23H,7,10H2,1-4H3,(H,22,24)
• InChIKey: YQAYIQYNYWCJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.171777
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8548489
• LogD (pH = 7.4): 1.8548638
• Log P: 1.854864
• 摩尔折射率: 94.7712 cm^3
• 极化性: 37.12808 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.43
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4