8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 854538
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: C1(=NC2(C(=O)N1)CCN(c1nc(nc(c1C)CC)N)CC2)N(C)C
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C16H25N7O/c1-5-11-10(2)12(19-14(17)18-11)23-8-6-16(7-9-23)13(24)20-15(21-16)22(3)4/h5-9H2,1-4H3,(H2,17,18,19)(H,20,21,24)
• InChIKey: SCAYTSLTWINAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-2-(dimethylamino)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026797
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.92023844
• LogD (pH = 7.4): 0.74693185
• Log P: 1.1714013
• 摩尔折射率: 95.1678 cm^3
• 极化性: 34.40985 Å^3
• 极化表面积: 99.74 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -3.27
• 极化表面积: 99.74 Å^2
• 可自由旋转的化学键: 3