5-[2-(adamantan-1-yl)acetyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 747020
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)C(=O)CC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1C(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H25N3O3/c23-17(8-19-5-11-1-12(6-19)3-13(2-11)7-19)22-9-15-14(20-10-21-15)4-16(22)18(24)25/h10-13,16H,1-9H2,(H,20,21)(H,24,25)
• InChIKey: BPEUVUUJMFIKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(adamantan-1-yl)acetyl]-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(adamantan-1-yl)acetyl]-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(1-adamantylacetyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8120573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08668623
• LogD (pH = 7.4): -1.2078538
• Log P: -0.024252309
• 摩尔折射率: 90.5597 cm^3
• 极化性: 35.450863 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.05
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3