9-(2-amino-6-methylpyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 586278
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C20H27N7O/c1-14-9-17(25-19(21)24-14)26-7-5-20(6-8-26)4-3-18(28)27(13-20)12-16-11-22-15(2)10-23-16/h9-11H,3-8,12-13H2,1-2H3,(H2,21,24,25)
• InChIKey: CBIWLTBGCNKANJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-amino-6-methylpyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.022741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7226951
• LogD (pH = 7.4): -0.588172
• Log P: 0.119980745
• 摩尔折射率: 108.2325 cm^3
• 极化性: 40.327812 Å^3
• 极化表面积: 101.13 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: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.4
• 极化表面积: 101.13 Å^2
• 可自由旋转的化学键: 3