5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-propylpyrimidine

• ChemBase编号: 794897
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C(=O)c1c(ncnc1)CCC)C2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C21H23N5O2/c1-3-5-17-16(11-22-13-23-17)21(27)26-9-8-18-19(12-26)25-20(24-18)14-6-4-7-15(10-14)28-2/h4,6-7,10-11,13H,3,5,8-9,12H2,1-2H3,(H,24,25)
• InChIKey: DAKJKIZPSYLDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-propylpyrimidine
• IUPAC传统名: 5-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-4-propylpyrimidine
• 别名: 2-(3-methoxyphenyl)-5-[(4-propylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.679023
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6936848
• LogD (pH = 7.4): 1.9063627
• Log P: 1.9099647
• 摩尔折射率: 117.321 cm^3
• 极化性: 40.80491 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.37
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 5