9-(2-amino-6-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 693414
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1c(N2CCC3(C(=O)NCCN3C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(CC1)N(C)CCNC2=O
• InChI: InChI=1S/C14H22N6O/c1-10-9-11(18-13(15)17-10)20-6-3-14(4-7-20)12(21)16-5-8-19(14)2/h9H,3-8H2,1-2H3,(H,16,21)(H2,15,17,18)
• InChIKey: RDOKQUKOPIWOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-6-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-(2-amino-6-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-(2-amino-6-methylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 13.864243
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.464808
• LogD (pH = 7.4): -1.0965363
• Log P: -0.28838784
• 摩尔折射率: 83.0277 cm^3
• 极化性: 30.45326 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.17
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 1