methyl 6-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate

• ChemBase编号: 460769
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(c2c(cc(NC(=O)NCc3ncc(nc3)C)cc2)CCC1)C(=O)OC
• Canonical SMILES: COC(=O)N1CCCc2c1ccc(c2)NC(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H21N5O3/c1-12-9-20-15(10-19-12)11-21-17(24)22-14-5-6-16-13(8-14)4-3-7-23(16)18(25)26-2/h5-6,8-10H,3-4,7,11H2,1-2H3,(H2,21,22,24)
• InChIKey: JEUQDRKBLDCXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)-1,2,3,4-tetrahydroquinoline-1-carboxylate
• IUPAC传统名: methyl 6-({[(5-methylpyrazin-2-yl)methyl]carbamoyl}amino)-3,4-dihydro-2H-quinoline-1-carboxylate
• 别名: methyl 6-[({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)amino]-3,4-dihydroquinoline-1(2H)-carboxylate

理论计算性质

JChem

• Acid pKa: 13.518026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8085666
• LogD (pH = 7.4): 0.8085813
• Log P: 0.80858177
• 摩尔折射率: 96.3756 cm^3
• 极化性: 36.30997 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.07
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 4