3-fluoro-N-(1-hydroxybutan-2-yl)-7-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 656331
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N(Cc1ccncc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1nc2n(c1F)ccc(c2)C)Cc1ccncc1)CO
• InChI: InChI=1S/C19H21FN4O2/c1-3-15(12-25)24(11-14-4-7-21-8-5-14)19(26)17-18(20)23-9-6-13(2)10-16(23)22-17/h4-10,15,25H,3,11-12H2,1-2H3
• InChIKey: HQWUYAFHKISWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-hydroxybutan-2-yl)-7-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-(1-hydroxybutan-2-yl)-7-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[1-(hydroxymethyl)propyl]-7-methyl-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6344016
• LogD (pH = 7.4): 1.7424552
• Log P: 1.7440758
• 摩尔折射率: 97.3391 cm^3
• 极化性: 36.10954 Å^3
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.34
• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 6