6-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 498942
• 分子式: C14H17ClN4O2
• 平均质量: 308.76338
• 单一同位素质量: 308.10400348
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1cn2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C14H17ClN4O2/c1-18-6-10(4-11(18)8-20)16-14(21)12-7-19-5-9(15)2-3-13(19)17-12/h2-3,5,7,10-11,20H,4,6,8H2,1H3,(H,16,21)/t10-,11+/m1/s1
• InChIKey: UJLXONACGGLQTL-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.5924835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.087389
• LogD (pH = 7.4): -0.36210752
• Log P: 0.16027223
• 摩尔折射率: 80.8925 cm^3
• 极化性: 30.532532 Å^3
• 极化表面积: 69.87 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.79
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 3