(3R)-3-methyl-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazine

• ChemBase编号: 759825
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(C(=O)N2C[C@H](NCC2)C)cn2c(nc(c2)C)cc1
• Canonical SMILES: C[C@H]1NCCN(C1)C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C14H18N4O/c1-10-7-17(6-5-15-10)14(19)12-3-4-13-16-11(2)8-18(13)9-12/h3-4,8-10,15H,5-7H2,1-2H3/t10-/m1/s1
• InChIKey: BKGFNFGPOYCIKD-SNVBAGLBSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-methyl-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazine
• IUPAC传统名: (3R)-3-methyl-1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}piperazine
• 别名: 2-methyl-6-{[(3R)-3-methylpiperazin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9305832
• LogD (pH = 7.4): -0.57549304
• Log P: 0.06955869
• 摩尔折射率: 74.5739 cm^3
• 极化性: 27.893034 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.39
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 1