methyl 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyrazine-2-carboxylate

• ChemBase编号: 488006
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(NC2CN(C3Cc4c(C3)cccc4)CCC2)cnc1)C(=O)OC
• Canonical SMILES: COC(=O)c1cncc(n1)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-26-20(25)18-11-21-12-19(23-18)22-16-7-4-8-24(13-16)17-9-14-5-2-3-6-15(14)10-17/h2-3,5-6,11-12,16-17H,4,7-10,13H2,1H3,(H,22,23)
• InChIKey: AOGBAUUZTIFDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyrazine-2-carboxylate
• IUPAC传统名: methyl 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}pyrazine-2-carboxylate
• 别名: methyl 6-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}-2-pyrazinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.639929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.78354764
• LogD (pH = 7.4): 0.83249545
• Log P: 2.3914628
• 摩尔折射率: 101.4825 cm^3
• 极化性: 38.34665 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.96
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5