8-(6-amino-2-methylpyrimidin-4-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 819950
• 分子式: C14H20N6O2
• 平均质量: 304.3476
• 单一同位素质量: 304.16477391
• SMILES: N1C(=O)N(C2(C1=O)CCN(c1nc(nc(c1)N)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)c1cc(N)nc(n1)C
• InChI: InChI=1S/C14H20N6O2/c1-3-20-13(22)18-12(21)14(20)4-6-19(7-5-14)11-8-10(15)16-9(2)17-11/h8H,3-7H2,1-2H3,(H2,15,16,17)(H,18,21,22)
• InChIKey: HRFGVXIQJBAAGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-amino-2-methylpyrimidin-4-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(6-amino-2-methylpyrimidin-4-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(6-amino-2-methylpyrimidin-4-yl)-1-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.456911
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9529613
• LogD (pH = 7.4): -0.5353291
• Log P: 0.4139127
• 摩尔折射率: 83.2969 cm^3
• 极化性: 30.192047 Å^3

Provided by Chembridge

• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.49