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

• ChemBase编号: 789011
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C(=O)(Nc1c(c(NC(=O)C2CCCC2)ccc1)C)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)Nc1cccc(c1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-14(12-17-13-22-10-11-23-17)24-21(28)26-19-9-5-8-18(15(19)2)25-20(27)16-6-3-4-7-16/h5,8-11,13-14,16H,3-4,6-7,12H2,1-2H3,(H,25,27)(H2,24,26,28)
• InChIKey: SUCFPJUIGYUPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.351467
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5453355
• LogD (pH = 7.4): 2.5453393
• Log P: 2.5453398
• 摩尔折射率: 109.8946 cm^3
• 极化性: 41.113697 Å^3
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 6