N-cyclopropyl-2-[4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase编号: 606875
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C(=O)(Nc1ccc(CC(=O)NC2CC2)cc1)NCCc1nccnc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)NCCc1cnccn1
• InChI: InChI=1S/C18H21N5O2/c24-17(22-14-5-6-14)11-13-1-3-15(4-2-13)23-18(25)21-8-7-16-12-19-9-10-20-16/h1-4,9-10,12,14H,5-8,11H2,(H,22,24)(H2,21,23,25)
• InChIKey: ZMICVRGIBNSBJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• 别名: N-cyclopropyl-2-[4-({[(2-pyrazin-2-ylethyl)amino]carbonyl}amino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.563441
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2287415
• LogD (pH = 7.4): 0.22874555
• Log P: 0.22874588
• 摩尔折射率: 94.2081 cm^3
• 极化性: 35.683365 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: -0.51
• LOG S: -2.55
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 7