N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,5-dimethyladamantane-1-carboxamide

• ChemBase编号: 650520
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: C12(C(=O)NCc3nc4n(c3)cccc4)CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(C12CC3CC(C2)(CC(C1)(C3)C)C)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C21H27N3O/c1-19-7-15-8-20(2,12-19)14-21(9-15,13-19)18(25)22-10-16-11-24-6-4-3-5-17(24)23-16/h3-6,11,15H,7-10,12-14H2,1-2H3,(H,22,25)
• InChIKey: NYDWVEOQRVDZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,5-dimethyladamantane-1-carboxamide
• IUPAC传统名: N-{imidazo[1,2-a]pyridin-2-ylmethyl}-3,5-dimethyladamantane-1-carboxamide
• 别名: N-(imidazo[1,2-a]pyridin-2-ylmethyl)-3,5-dimethyladamantane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.273345
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4529796
• LogD (pH = 7.4): 2.9747498
• Log P: 2.9888525
• 摩尔折射率: 98.0262 cm^3
• 极化性: 38.087006 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.83
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 3