2,6-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide

• ChemBase编号: 746300
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(c2c(nc(c1)C)ccc(c2)C)C(=O)NCC1(CC1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2cc(C)nc3c2cc(C)cc3)CC1
• InChI: InChI=1S/C22H30N4O/c1-16-4-5-20-18(12-16)19(13-17(2)24-20)21(27)23-14-22(6-7-22)15-26-10-8-25(3)9-11-26/h4-5,12-13H,6-11,14-15H2,1-3H3,(H,23,27)
• InChIKey: MUUYDEHUUKDYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• 别名: 2,6-dimethyl-N-({1-[(4-methyl-1-piperazinyl)methyl]cyclopropyl}methyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.21636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.484595
• LogD (pH = 7.4): 1.289778
• Log P: 2.2836814
• 摩尔折射率: 109.4788 cm^3
• 极化性: 43.349865 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.34
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5