N-(2,5-dimethylphenyl)-3-({[(pyrazin-2-yl)carbamoyl]methyl}amino)propanamide

• ChemBase编号: 675492
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(NC(=O)CCNCC(=O)Nc2nccnc2)c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cnccn1)CNCCC(=O)Nc1cc(C)ccc1C
• InChI: InChI=1S/C17H21N5O2/c1-12-3-4-13(2)14(9-12)21-16(23)5-6-18-11-17(24)22-15-10-19-7-8-20-15/h3-4,7-10,18H,5-6,11H2,1-2H3,(H,21,23)(H,20,22,24)
• InChIKey: HRUCLGJWYGXHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethylphenyl)-3-({[(pyrazin-2-yl)carbamoyl]methyl}amino)propanamide
• IUPAC传统名: N-(2,5-dimethylphenyl)-3-({[(pyrazin-2-yl)carbamoyl]methyl}amino)propanamide
• 别名: N-(2,5-dimethylphenyl)-3-{[2-oxo-2-(pyrazin-2-ylamino)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 11.337573
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1653543
• LogD (pH = 7.4): 0.5372423
• Log P: 1.0546601
• 摩尔折射率: 94.1987 cm^3
• 极化性: 34.799667 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.46
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7