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

• ChemBase编号: 373894
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1c(nc(nc1)N)C)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C19H20N6O2/c1-11-14(9-21-19(20)22-11)18(26)25-8-7-15-16(10-25)24-17(23-15)12-3-5-13(27-2)6-4-12/h3-6,9H,7-8,10H2,1-2H3,(H,23,24)(H2,20,21,22)
• InChIKey: SNHWVVIKWJNTGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.804421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.35133612
• LogD (pH = 7.4): 0.61007905
• Log P: 0.6147202
• 摩尔折射率: 112.7395 cm^3
• 极化性: 38.26934 Å^3
• 极化表面积: 110.02 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: 2
• Log P: 0.71
• LOG S: -2.46
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 3