3-fluoro-N,6-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 492227
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1nc2n(c1F)cc(cc2)C)C
• InChI: InChI=1S/C21H23FN4O/c1-14-8-9-18-23-19(20(22)26(18)11-14)21(27)25(3)13-17-10-15-6-4-5-7-16(15)12-24(17)2/h4-9,11,17H,10,12-13H2,1-3H3
• InChIKey: RUIDDZYQTSZQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,6-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N,6-dimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N,6-dimethyl-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8700213
• LogD (pH = 7.4): 2.4943848
• Log P: 2.8310528
• 摩尔折射率: 105.2598 cm^3
• 极化性: 38.98272 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3