2-({6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 450281
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(c1cc(ncn1)NCCO)C2
• Canonical SMILES: OCCNc1ncnc(c1)N1CCc2c(C1)nc([nH]2)c1cccc(c1)OC
• InChI: InChI=1S/C19H22N6O2/c1-27-14-4-2-3-13(9-14)19-23-15-5-7-25(11-16(15)24-19)18-10-17(20-6-8-26)21-12-22-18/h2-4,9-10,12,26H,5-8,11H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: PNVNHJFJJBCYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 2-({6-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethanol
• 别名: 2-({6-[2-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]pyrimidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 12.18364
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.41801885
• LogD (pH = 7.4): 1.2651057
• Log P: 1.4151326
• 摩尔折射率: 116.1715 cm^3
• 极化性: 39.02203 Å^3
• 极化表面积: 99.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.52
• LOG S: -4.02
• 极化表面积: 99.19 Å^2
• 可自由旋转的化学键: 6