1,3-dimethyl-6-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 771554
• 分子式: C16H18N8O3
• 平均质量: 370.36592
• 单一同位素质量: 370.15018648
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCN(c2c3c([nH]cn3)ncn2)CC1
• Canonical SMILES: O=c1cc(C(=O)N2CCN(CC2)c2ncnc3c2nc[nH]3)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N8O3/c1-21-10(7-11(25)22(2)16(21)27)15(26)24-5-3-23(4-6-24)14-12-13(18-8-17-12)19-9-20-14/h7-9H,3-6H2,1-2H3,(H,17,18,19,20)
• InChIKey: ZOUNQGGHFJUVPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-6-[4-(9H-purin-6-yl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-6-[4-(9H-purin-6-yl)piperazine-1-carbonyl]pyrimidine-2,4-dione
• 别名: 1,3-dimethyl-6-{[4-(9H-purin-6-yl)-1-piperazinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.839063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1855206
• LogD (pH = 7.4): -1.0817161
• Log P: -1.0769956
• 摩尔折射率: 97.0731 cm^3
• 极化性: 35.65292 Å^3
• 极化表面积: 118.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.04
• 极化表面积: 122.01 Å^2
• 可自由旋转的化学键: 2