N,N-dimethyl-6-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrazine-2-carboxamide

• ChemBase编号: 434485
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNc1nc(C(=O)N(C)C)cnc1)C
• Canonical SMILES: Cc1cc(CNc2cncc(n2)C(=O)N(C)C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H23N5O/c1-11-6-14(18-15(7-11)12(2)13(3)22-18)8-21-17-10-20-9-16(23-17)19(25)24(4)5/h6-7,9-10,22H,8H2,1-5H3,(H,21,23)
• InChIKey: VSVIERAWLVXDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-{[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amino}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.618687
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3386185
• LogD (pH = 7.4): 2.3386185
• Log P: 2.3386185
• 摩尔折射率: 101.6825 cm^3
• 极化性: 38.12543 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.31
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4