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

• ChemBase编号: 578880
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(n(c(n1)c1cc(C(N3CCCC3)C)ccc1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(c1cccc(c1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)N1CCCC1
• InChI: InChI=1S/C19H23N5O2/c1-12(24-9-4-5-10-24)13-7-6-8-14(11-13)16-20-17-15(22(16)2)18(25)21-19(26)23(17)3/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,21,25,26)
• InChIKey: YIBMCNSWUNXCPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.094284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3585817
• LogD (pH = 7.4): -0.056651726
• Log P: 1.2460791
• 摩尔折射率: 110.5386 cm^3
• 极化性: 38.01053 Å^3
• 极化表面积: 70.47 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: 0.3
• LOG S: -3.34
• 极化表面积: 75.92 Å^2
• 可自由旋转的化学键: 3