2-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4,6-dimethylpyrimidine

• ChemBase编号: 600826
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1nc(cc(n1)C)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H23N5O/c1-13-9-14(2)22-19(21-13)12-25-8-7-17-18(11-25)24-20(23-17)15-5-4-6-16(10-15)26-3/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,23,24)
• InChIKey: NJCGMFOITFVPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4,6-dimethylpyrimidine
• IUPAC传统名: 2-{[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-4,6-dimethylpyrimidine
• 别名: 5-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(3-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.192256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1495559
• LogD (pH = 7.4): 2.0972483
• Log P: 2.1370964
• 摩尔折射率: 111.8662 cm^3
• 极化性: 39.34063 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 2.84
• LOG S: -3.17
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4