3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide

• ChemBase编号: 426945
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(NC(=O)c2cc(CN3CC(CC3)N(CC)CC)ccc2)n(ccn1)C
• Canonical SMILES: CCN(C1CCN(C1)Cc1cccc(c1)C(=O)Nc1nccn1C)CC
• InChI: InChI=1S/C20H29N5O/c1-4-25(5-2)18-9-11-24(15-18)14-16-7-6-8-17(13-16)19(26)22-20-21-10-12-23(20)3/h6-8,10,12-13,18H,4-5,9,11,14-15H2,1-3H3,(H,21,22,26)
• InChIKey: CYYQQICBRJYURT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide
• IUPAC传统名: 3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-N-(1-methylimidazol-2-yl)benzamide
• 别名: 3-{[3-(diethylamino)pyrrolidin-1-yl]methyl}-N-(1-methyl-1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.337382
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0653824
• LogD (pH = 7.4): -0.09505379
• Log P: 2.4764457
• 摩尔折射率: 107.5419 cm^3
• 极化性: 40.413254 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.1
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 7