cyclopentyl 4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 338314
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(OC1CCCC1)c1ccc(NC(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)OC1CCCC1)NCc1ncc(nc1)C
• InChI: InChI=1S/C19H22N4O3/c1-13-10-21-16(11-20-13)12-22-19(25)23-15-8-6-14(7-9-15)18(24)26-17-4-2-3-5-17/h6-11,17H,2-5,12H2,1H3,(H2,22,23,25)
• InChIKey: JLLOFYOLMZJPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopentyl 4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: cyclopentyl 4-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)benzoate
• 别名: cyclopentyl 4-[({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.755814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9612207
• LogD (pH = 7.4): 1.9612339
• Log P: 1.9612359
• 摩尔折射率: 97.301 cm^3
• 极化性: 36.984707 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.13
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6