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

• ChemBase编号: 836970
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: C1(=NC2(C(=O)N1)CCN(c1nc(nc(c1)OC(C)C)N)CC2)N(C)C
• Canonical SMILES: CC(Oc1cc(nc(n1)N)N1CCC2(CC1)N=C(NC2=O)N(C)C)C
• InChI: InChI=1S/C16H25N7O2/c1-10(2)25-12-9-11(18-14(17)19-12)23-7-5-16(6-8-23)13(24)20-15(21-16)22(3)4/h9-10H,5-8H2,1-4H3,(H2,17,18,19)(H,20,21,24)
• InChIKey: JLJSJXMZQGTWIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.026595
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.5860214
• LogD (pH = 7.4): 0.92265916
• Log P: 1.0362432
• 摩尔折射率: 96.8523 cm^3
• 极化性: 35.272617 Å^3
• 极化表面积: 108.97 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: 2
• Log P: 1.02
• LOG S: -2.61
• 极化表面积: 108.97 Å^2
• 可自由旋转的化学键: 4