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

• ChemBase编号: 477411
• 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)c1cnc(nc1)CC)C2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H21N5O2/c1-3-18-21-10-14(11-22-18)20(26)25-9-8-16-17(12-25)24-19(23-16)13-4-6-15(27-2)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,23,24)
• InChIKey: QPSDKGNTLUAQAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.96258 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.80445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4785479
• LogD (pH = 7.4): 1.7384372
• Log P: 1.7430935
• 摩尔折射率: 112.7529 cm^3

Provided by Chembridge

• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.66