2-(dimethylamino)-8-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 404662
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: C1(=NC2(C(=O)N1)CCN(c1nc(nc(c1)C)c1cnccc1)CC2)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C19H23N7O/c1-13-11-15(22-16(21-13)14-5-4-8-20-12-14)26-9-6-19(7-10-26)17(27)23-18(24-19)25(2)3/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H,23,24,27)
• InChIKey: SSETYXYBFNHYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.82126844
• LogD (pH = 7.4): 1.6614156
• Log P: 1.6798605
• 摩尔折射率: 114.1075 cm^3
• 极化性: 39.012962 Å^3
• 极化表面积: 86.61 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: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.27
• 极化表面积: 86.61 Å^2
• 可自由旋转的化学键: 3