3,5,7-trimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-indole-2-carboxamide

• ChemBase编号: 334406
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1cnccn1
• InChI: InChI=1S/C19H22N4O/c1-11-7-12(2)17-16(8-11)14(4)18(23-17)19(24)22-13(3)9-15-10-20-5-6-21-15/h5-8,10,13,23H,9H2,1-4H3,(H,22,24)
• InChIKey: DXQTUCYUIHFPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 3,5,7-trimethyl-N-[1-(pyrazin-2-yl)propan-2-yl]-1H-indole-2-carboxamide
• 别名: 3,5,7-trimethyl-N-[1-methyl-2-(2-pyrazinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.090417
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6307728
• LogD (pH = 7.4): 2.6307774
• Log P: 2.6307774
• 摩尔折射率: 95.0155 cm^3
• 极化性: 36.99815 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: 3.05
• LOG S: -4.16
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4