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

• ChemBase编号: 437089
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nc(N2CCC3(N=C(NC3=O)N)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: NC1=NC2(C(=O)N1)CCN(CC2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H20N6O2/c1-11-10-14(21-15(20-11)12-4-2-3-5-13(12)25)24-8-6-18(7-9-24)16(26)22-17(19)23-18/h2-5,10,25H,6-9H2,1H3,(H3,19,22,23,26)
• InChIKey: UYDBXDBYPRLDSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.351815
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4442592
• LogD (pH = 7.4): 1.610135
• Log P: 1.764186
• 摩尔折射率: 108.176 cm^3
• 极化性: 36.84072 Å^3
• 极化表面积: 116.73 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: 3
• Log P: 1.66
• LOG S: -1.75
• 极化表面积: 116.73 Å^2
• 可自由旋转的化学键: 2