(1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 467429
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)N2CC(CC2)CN)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: NCC1CCN(C1)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c20-10-14-8-9-22(11-14)19(24)16-6-7-18-21-17(13-23(18)12-16)15-4-2-1-3-5-15/h1-7,12-14H,8-11,20H2
• InChIKey: UWXGJWZOLJXPAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(2-phenylimidazo[1,2-a]pyridin-6-yl)carbonyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8378674
• LogD (pH = 7.4): -0.93856716
• Log P: 1.3593842
• 摩尔折射率: 95.0724 cm^3
• 极化性: 37.098736 Å^3
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.29
• 极化表面积: 63.63 Å^2
• 可自由旋转的化学键: 3