N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 396440
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(c1n(ccn1)C)C1CC1
• Canonical SMILES: O=C(c1ccc2n(c1)cc(n2)c1ccccc1)NC(c1nccn1C)C1CC1
• InChI: InChI=1S/C22H21N5O/c1-26-12-11-23-21(26)20(16-7-8-16)25-22(28)17-9-10-19-24-18(14-27(19)13-17)15-5-3-2-4-6-15/h2-6,9-14,16,20H,7-8H2,1H3,(H,25,28)
• InChIKey: AIGWNTHQJVXMHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.576332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0661106
• LogD (pH = 7.4): 2.7444255
• Log P: 2.7623208
• 摩尔折射率: 108.1541 cm^3
• 极化性: 41.88301 Å^3
• 极化表面积: 64.22 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.92
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5