8-chloro-2-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 611595
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c1(n(ccn1)C)C(C1CC1)NCc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: Cn1ccnc1C(C1CC1)NCc1cc(O)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H19ClN4O/c1-23-8-7-20-18(23)16(11-5-6-11)21-10-12-9-15(24)13-3-2-4-14(19)17(13)22-12/h2-4,7-9,11,16,21H,5-6,10H2,1H3,(H,22,24)
• InChIKey: VCXNIVKNEKEMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-chloro-2-({[cyclopropyl(1-methylimidazol-2-yl)methyl]amino}methyl)quinolin-4-ol
• 别名: 8-chloro-2-({[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.90514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0432606
• LogD (pH = 7.4): 2.9152813
• Log P: 2.9665797
• 摩尔折射率: 92.9692 cm^3
• 极化性: 37.602055 Å^3
• 极化表面积: 62.97 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: 2
• Log P: 2.77
• LOG S: -3.06
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5