5-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 425059
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(c2nc(nc(c2)CC)N2CCCC2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C17H22N6O2/c1-2-11-7-15(21-17(20-11)22-5-3-4-6-22)23-9-13-12(18-10-19-13)8-14(23)16(24)25/h7,10,14H,2-6,8-9H2,1H3,(H,18,19)(H,24,25)
• InChIKey: MUNZXUUWVWPCMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[6-ethyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(6-ethyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5786352
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6894796
• LogD (pH = 7.4): -0.4533076
• Log P: -0.3291017
• 摩尔折射率: 94.771 cm^3
• 极化性: 34.665714 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.71
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4