N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 653903
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCc1nccnc1)C)C
• Canonical SMILES: O=C(CCc1cnccn1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C18H20N4O/c1-12-13(2)22-17-5-3-14(9-16(12)17)10-21-18(23)6-4-15-11-19-7-8-20-15/h3,5,7-9,11,22H,4,6,10H2,1-2H3,(H,21,23)
• InChIKey: JSUJOGCFKDFBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-3-pyrazin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.367241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4470806
• LogD (pH = 7.4): 1.4470851
• Log P: 1.4470851
• 摩尔折射率: 89.8379 cm^3
• 极化性: 35.440243 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.48
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5