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

• ChemBase编号: 834835
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(nc(nc(c1CC)C)N)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC2(CC1)CCC(=O)N(C2)C)N
• InChI: InChI=1S/C17H27N5O/c1-4-13-12(2)19-16(18)20-15(13)22-9-7-17(8-10-22)6-5-14(23)21(3)11-17/h4-11H2,1-3H3,(H2,18,19,20)
• InChIKey: KPPUYLNQVVRTAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.743464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19300939
• LogD (pH = 7.4): 1.0751748
• Log P: 1.5760005
• 摩尔折射率: 93.5066 cm^3
• 极化性: 34.35811 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.6
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2