5-methyl-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

• ChemBase编号: 785856
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(=O)NCC2CN(CC2)C/C=C/c2ccccc2)ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)NCC1CCN(C1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-16-12-22-19(14-21-16)20(25)23-13-18-9-11-24(15-18)10-5-8-17-6-3-2-4-7-17/h2-8,12,14,18H,9-11,13,15H2,1H3,(H,23,25)/b8-5+
• InChIKey: DFZFEXMJFJRUKI-VMPITWQZSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: 5-methyl-N-({1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidin-3-yl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.870536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3280605
• LogD (pH = 7.4): 0.4229952
• Log P: 1.5482216
• 摩尔折射率: 100.4393 cm^3
• 极化性: 38.102592 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.45
• LOG S: -3.75
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6