3-fluoro-6-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 461636
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)NCCc1cc(N2CCCC2)ncn1
• Canonical SMILES: Cc1ccc2n(c1)c(F)c(n2)C(=O)NCCc1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C19H21FN6O/c1-13-4-5-15-24-17(18(20)26(15)11-13)19(27)21-7-6-14-10-16(23-12-22-14)25-8-2-3-9-25/h4-5,10-12H,2-3,6-9H2,1H3,(H,21,27)
• InChIKey: MHEBMARJRRQZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-6-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-6-methyl-N-{2-[6-(pyrrolidin-1-yl)pyrimidin-4-yl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-6-methyl-N-{2-[6-(1-pyrrolidinyl)-4-pyrimidinyl]ethyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.927257
• LogD (pH = 7.4): 1.99144
• Log P: 1.9923499
• 摩尔折射率: 102.4888 cm^3
• 极化性: 36.865566 Å^3
• 极化表面积: 75.42 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: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5