6-ethyl-2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide

• ChemBase编号: 542164
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(c(ncc1)C)CC1(CC1)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCC1(CC1)Cn1ccnc1C
• InChI: InChI=1S/C22H26N4O/c1-4-17-5-6-20-18(12-17)19(11-15(2)25-20)21(27)24-13-22(7-8-22)14-26-10-9-23-16(26)3/h5-6,9-12H,4,7-8,13-14H2,1-3H3,(H,24,27)
• InChIKey: PTUNJYAIHCFINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-2-methyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• 别名: 6-ethyl-2-methyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.200877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8746271
• LogD (pH = 7.4): 2.64905
• Log P: 2.8924778
• 摩尔折射率: 106.3918 cm^3
• 极化性: 41.813137 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6