6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-9H-purine

• ChemBase编号: 436506
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c12c(N3CC(c4cc5c(cc(cc5)OC)cc4)OCC3)ncnc1[nH]cn2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H19N5O2/c1-26-16-5-4-13-8-15(3-2-14(13)9-16)17-10-25(6-7-27-17)20-18-19(22-11-21-18)23-12-24-20/h2-5,8-9,11-12,17H,6-7,10H2,1H3,(H,21,22,23,24)
• InChIKey: QAWWQMIBVKHYIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-9H-purine
• IUPAC传统名: 6-[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]-9H-purine
• 别名: 6-[2-(6-methoxy-2-naphthyl)morpholin-4-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 9.837572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6985507
• LogD (pH = 7.4): 2.798894
• Log P: 2.8035023
• 摩尔折射率: 102.5982 cm^3
• 极化性: 40.278408 Å^3
• 极化表面积: 76.16 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: 1
• Log P: 3.59
• LOG S: -6.01
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 3