2-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 371639
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1nc2c(cc(C(=O)N)cc2)c(c1)O
• Canonical SMILES: NC(=O)c1ccc2c(c1)c(O)cc(n2)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C19H21N5O2/c1-23-7-6-21-18(23)11-24(14-3-4-14)10-13-9-17(25)15-8-12(19(20)26)2-5-16(15)22-13/h2,5-9,14H,3-4,10-11H2,1H3,(H2,20,26)(H,22,25)
• InChIKey: BZHRSFSUNMPASO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.59583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45824683
• LogD (pH = 7.4): 1.0426569
• Log P: 1.0692543
• 摩尔折射率: 98.0614 cm^3
• 极化性: 38.54598 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.71
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6