2-(6-methoxynaphthalen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine

• ChemBase编号: 544410
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2cc3c(cc(cc3)OC)cc2)OCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H20N4O2/c1-26-17-5-4-14-10-16(3-2-15(14)11-17)19-12-25(8-9-27-19)21-18-6-7-22-20(18)23-13-24-21/h2-7,10-11,13,19H,8-9,12H2,1H3,(H,22,23,24)
• InChIKey: JWEIBUHXJSZNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxynaphthalen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-(6-methoxynaphthalen-2-yl)-4-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}morpholine
• 别名: 4-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.560111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1368222
• LogD (pH = 7.4): 3.4324281
• Log P: 3.6160061
• 摩尔折射率: 104.7742 cm^3
• 极化性: 41.17545 Å^3
• 极化表面积: 63.27 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.76
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3