4-(3,6-dimethylpyrazin-2-yl)-N-{3-[(methylcarbamoyl)methyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 821684
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1cc(CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)Cc1cccc(c1)NC(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C20H26N6O2/c1-14-13-22-15(2)19(23-14)25-7-9-26(10-8-25)20(28)24-17-6-4-5-16(11-17)12-18(27)21-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,21,27)(H,24,28)
• InChIKey: KLGMNXHGFSJWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-N-{3-[(methylcarbamoyl)methyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-N-{3-[(methylcarbamoyl)methyl]phenyl}piperazine-1-carboxamide
• 别名: 4-(3,6-dimethylpyrazin-2-yl)-N-{3-[2-(methylamino)-2-oxoethyl]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.335582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5387728
• LogD (pH = 7.4): 0.5393297
• Log P: 0.53933734
• 摩尔折射率: 109.1489 cm^3
• 极化性: 40.359303 Å^3

Provided by Chembridge

• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.18