N-methyl-3-[2-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 545584
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(Nc1c(CCC(=O)NC)cccc1)NC(Cc1nccnc1)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C18H23N5O2/c1-13(11-15-12-20-9-10-21-15)22-18(25)23-16-6-4-3-5-14(16)7-8-17(24)19-2/h3-6,9-10,12-13H,7-8,11H2,1-2H3,(H,19,24)(H2,22,23,25)
• InChIKey: BNZYRNADZXEDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[2-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-methyl-3-[2-({[1-(pyrazin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• 别名: N-methyl-3-[2-({[(1-methyl-2-pyrazin-2-ylethyl)amino]carbonyl}amino)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.265531
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6243207
• LogD (pH = 7.4): 0.62432444
• Log P: 0.62432504
• 摩尔折射率: 96.0167 cm^3
• 极化性: 36.407402 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: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.01
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7