3,7-dimethyl-8-{4-[1-(morpholin-4-yl)ethyl]phenyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 375598
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(n(c(n1)c1ccc(C(N3CCOCC3)C)cc1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(c1ccc(cc1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)N1CCOCC1
• InChI: InChI=1S/C19H23N5O3/c1-12(24-8-10-27-11-9-24)13-4-6-14(7-5-13)16-20-17-15(22(16)2)18(25)21-19(26)23(17)3/h4-7,12H,8-11H2,1-3H3,(H,21,25,26)
• InChIKey: STRUOEMFQYYGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-8-{4-[1-(morpholin-4-yl)ethyl]phenyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3,7-dimethyl-8-{4-[1-(morpholin-4-yl)ethyl]phenyl}-1H-purine-2,6-dione
• 别名: 3,7-dimethyl-8-[4-(1-morpholin-4-ylethyl)phenyl]-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.326734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5143477
• LogD (pH = 7.4): 1.0813289
• Log P: 1.2745782
• 摩尔折射率: 112.0721 cm^3
• 极化性: 38.718235 Å^3
• 极化表面积: 79.7 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: -0.72
• LOG S: -2.59
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 3