6-methyl-9-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-9H-purine

• ChemBase编号: 333260
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1(c2c(nc1)c(ncn2)C)c1ccc(cc1)OCCN1CCCC1
• Canonical SMILES: Cc1ncnc2c1ncn2c1ccc(cc1)OCCN1CCCC1
• InChI: InChI=1S/C18H21N5O/c1-14-17-18(20-12-19-14)23(13-21-17)15-4-6-16(7-5-15)24-11-10-22-8-2-3-9-22/h4-7,12-13H,2-3,8-11H2,1H3
• InChIKey: HHICNCMGFCYXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-9-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-9H-purine
• IUPAC传统名: 6-methyl-9-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}purine
• 别名: 6-methyl-9-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-9H-purine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.249566
• LogD (pH = 7.4): 0.35554287
• Log P: 1.9832311
• 摩尔折射率: 103.1938 cm^3
• 极化性: 36.76764 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -2.92
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5