2,3,6-trimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide

• ChemBase编号: 501502
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c2c(nc(c1C)C)ccc(c2)C)C(=O)NCC1(Cn2c(ncc2)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCC1(CC1)Cn1ccnc1C)c(c(n2)C)C
• InChI: InChI=1S/C22H26N4O/c1-14-5-6-19-18(11-14)20(15(2)16(3)25-19)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: IWJMWSSSQLLRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• IUPAC传统名: 2,3,6-trimethyl-N-({1-[(2-methylimidazol-1-yl)methyl]cyclopropyl}methyl)quinoline-4-carboxamide
• 别名: 2,3,6-trimethyl-N-({1-[(2-methyl-1H-imidazol-1-yl)methyl]cyclopropyl}methyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.517411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9357002
• LogD (pH = 7.4): 2.7178025
• Log P: 2.9613304
• 摩尔折射率: 106.832 cm^3
• 极化性: 41.734333 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