N-cyclopentyl-2-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)propanamide

• ChemBase编号: 442160
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(n2c(nc1)cccc2)CN(C(C(=O)NC1CCCC1)C)C
• Canonical SMILES: CN(C(C(=O)NC1CCCC1)C)Cc1cnc2n1cccc2
• InChI: InChI=1S/C17H24N4O/c1-13(17(22)19-14-7-3-4-8-14)20(2)12-15-11-18-16-9-5-6-10-21(15)16/h5-6,9-11,13-14H,3-4,7-8,12H2,1-2H3,(H,19,22)
• InChIKey: VTFAXVIWQHYKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)propanamide
• 别名: N-cyclopentyl-2-[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 15.432197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.031457637
• LogD (pH = 7.4): 1.3128037
• Log P: 1.4391302
• 摩尔折射率: 88.0672 cm^3
• 极化性: 33.703278 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.12
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5