2-[(3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 384863
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-23-14-4-2-3-13(9-14)10-15-11-22(7-8-24-15)18-16-5-6-19-17(16)20-12-21-18/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,19,20,21)
• InChIKey: GXTCDDSDHBPBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-[(3-methoxyphenyl)methyl]-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine
• 别名: 4-[2-(3-methoxybenzyl)-4-morpholinyl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.560292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4345366
• LogD (pH = 7.4): 2.7308593
• Log P: 2.9151905
• 摩尔折射率: 93.079 cm^3
• 极化性: 35.423378 Å^3
• 极化表面积: 63.27 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.43
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 4