1-[4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)phenyl]-3-(propan-2-yl)urea

• ChemBase编号: 675810
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c12c(n(c(n1)c1ccc(NC(=O)NC(C)C)cc1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CC(NC(=O)Nc1ccc(cc1)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)C
• InChI: InChI=1S/C17H20N6O3/c1-9(2)18-16(25)19-11-7-5-10(6-8-11)13-20-14-12(22(13)3)15(24)21-17(26)23(14)4/h5-9H,1-4H3,(H2,18,19,25)(H,21,24,26)
• InChIKey: SMFWIXVZHVVAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)phenyl]-3-(propan-2-yl)urea
• IUPAC传统名: 1-[4-(3,7-dimethyl-2,6-dioxo-1H-purin-8-yl)phenyl]-3-isopropylurea
• 别名: N-[4-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)phenyl]-N'-isopropylurea

理论计算性质

JChem

• Acid pKa: 9.322357
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1566077
• LogD (pH = 7.4): 1.1515694
• Log P: 1.1566725
• 摩尔折射率: 107.6399 cm^3
• 极化性: 35.91754 Å^3
• 极化表面积: 108.36 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: 3
• Log P: 0.18
• LOG S: -3.26
• 极化表面积: 113.81 Å^2
• 可自由旋转的化学键: 3