4-methoxy-6-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidin-2-amine

• ChemBase编号: 518739
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(c1nc(nc(c1)OC)N)C2
• Canonical SMILES: COc1ccc(cc1)c1nc2c([nH]1)CCN(C2)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C18H20N6O2/c1-25-12-5-3-11(4-6-12)17-20-13-7-8-24(10-14(13)21-17)15-9-16(26-2)23-18(19)22-15/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)(H2,19,22,23)
• InChIKey: BEEDGZUGGOCPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.315456
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.51146877
• LogD (pH = 7.4): 2.2032523
• Log P: 2.3246453
• 摩尔折射率: 110.795 cm^3
• 极化性: 37.243233 Å^3
• 极化表面积: 102.18 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: 2
• Log P: 2.73
• LOG S: -4.1
• 极化表面积: 102.18 Å^2
• 可自由旋转的化学键: 4