2-amino-8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 477046
• 分子式: C14H16N6OS
• 平均质量: 316.38144
• 单一同位素质量: 316.11063016
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCC2(N=C(NC2=O)N)CC1
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C14H16N6OS/c1-8-16-9-2-7-22-10(9)11(17-8)20-5-3-14(4-6-20)12(21)18-13(15)19-14/h2,7H,3-6H2,1H3,(H3,15,18,19,21)
• InChIKey: OTSXQTZQUFNSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-amino-8-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-amino-8-(2-methylthieno[3,2-d]pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.101733
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1883434
• LogD (pH = 7.4): 1.4560723
• Log P: 1.4603335
• 摩尔折射率: 83.785 cm^3
• 极化性: 32.150215 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.8
• LOG S: -3.46
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 1