4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 563051
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1nc(nc(c1)C)C)C2
• Canonical SMILES: COc1ccc(cc1)c1[nH]c2c(n1)CN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C20H21N5O2/c1-12-10-17(22-13(2)21-12)20(26)25-9-8-16-18(11-25)24-19(23-16)14-4-6-15(27-3)7-5-14/h4-7,10H,8-9,11H2,1-3H3,(H,23,24)
• InChIKey: QEZNDDXCXWUWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[2-(4-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-2,6-dimethylpyrimidine
• 别名: 5-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-2-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.804439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4173373
• LogD (pH = 7.4): 1.6773074
• Log P: 1.6819645
• 摩尔折射率: 112.3455 cm^3
• 极化性: 38.889664 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.1
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 3