N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylquinoline-4-carboxamide

• ChemBase编号: 612739
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(C(=O)NCC3CN(Cc4nc[nH]c4)CC3)ccnc1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)NCC1CCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H23N5O/c1-14-2-3-19-18(8-14)17(4-6-22-19)20(26)23-9-15-5-7-25(11-15)12-16-10-21-13-24-16/h2-4,6,8,10,13,15H,5,7,9,11-12H2,1H3,(H,21,24)(H,23,26)
• InChIKey: GITSIUHJPAMVJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylquinoline-4-carboxamide
• IUPAC传统名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylquinoline-4-carboxamide
• 别名: N-{[1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]methyl}-6-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.906111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47735554
• LogD (pH = 7.4): 1.0569348
• Log P: 1.4905082
• 摩尔折射率: 101.6101 cm^3
• 极化性: 39.805576 Å^3
• 极化表面积: 73.91 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: 0.9
• LOG S: -2.52
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5