2,7,8-trimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide

• ChemBase编号: 517663
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c12c(c(C(=O)NCC3(Cn4c(ncc4)C)CC3)cc(n1)C)ccc(c2C)C
• Canonical SMILES: Cc1cc(C(=O)NCC2(CC2)Cn2ccnc2C)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C22H26N4O/c1-14-5-6-18-19(11-15(2)25-20(18)16(14)3)21(27)24-12-22(7-8-22)13-26-10-9-23-17(26)4/h5-6,9-11H,7-8,12-13H2,1-4H3,(H,24,27)
• InChIKey: HCQDRRDAGUWTFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7,8-trimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• IUPAC传统名: 2,7,8-trimethyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• 别名: 2,7,8-trimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.317732
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9387898
• LogD (pH = 7.4): 2.7178426
• Log P: 2.9613304
• 摩尔折射率: 106.832 cm^3
• 极化性: 41.734886 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.11
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5