2-[4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)morpholin-3-yl]acetic acid

• ChemBase编号: 541588
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(n2c(nc1C)cccc2)CN1C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C15H19N3O3/c1-11-13(18-5-3-2-4-14(18)16-11)9-17-6-7-21-10-12(17)8-15(19)20/h2-5,12H,6-10H2,1H3,(H,19,20)
• InChIKey: RARZEUYPCZHAHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)morpholin-3-yl]acetic acid
• 别名: {4-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]morpholin-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3786714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2072062
• LogD (pH = 7.4): -2.4858823
• Log P: -2.1255052
• 摩尔折射率: 78.4768 cm^3
• 极化性: 29.965927 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -3.82
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4