7-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 360713
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nc(nc(c1CC=C)C)N)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: C=CCc1c(C)nc(nc1N1CCC2(C1)CC(=O)NC2=O)N
• InChI: InChI=1S/C15H19N5O2/c1-3-4-10-9(2)17-14(16)19-12(10)20-6-5-15(8-20)7-11(21)18-13(15)22/h3H,1,4-8H2,2H3,(H2,16,17,19)(H,18,21,22)
• InChIKey: OQWJREQDYFWNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[2-amino-6-methyl-5-(prop-2-en-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-(5-allyl-2-amino-6-methylpyrimidin-4-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.11262
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0948809
• LogD (pH = 7.4): 0.13656406
• Log P: 0.70183986
• 摩尔折射率: 84.1283 cm^3
• 极化性: 30.618586 Å^3
• 极化表面积: 101.21 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: 2
• Log P: 0.56
• LOG S: -2.31
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 3