5-methoxy-N,3-dimethyl-N-(pyrazin-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 329432
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1cnccn1)C
• InChI: InChI=1S/C17H18N4O2/c1-11-14-8-13(23-3)4-5-15(14)20-16(11)17(22)21(2)10-12-9-18-6-7-19-12/h4-9,20H,10H2,1-3H3
• InChIKey: YQHNDCCODLCQCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,3-dimethyl-N-(pyrazin-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,3-dimethyl-N-(pyrazin-2-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-methoxy-N,3-dimethyl-N-(pyrazin-2-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.789546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0163487
• LogD (pH = 7.4): 1.0163515
• Log P: 1.0163516
• 摩尔折射率: 87.1748 cm^3
• 极化性: 34.130383 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 1.26
• LOG S: -2.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4