4-(2-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 749287
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: n1c(N2CC3(N(CC2)C)CCC(=O)NCC3)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C15H24N6O2/c1-20-7-8-21(11-9-13(23-2)19-14(16)18-11)10-15(20)4-3-12(22)17-6-5-15/h9H,3-8,10H2,1-2H3,(H,17,22)(H2,16,18,19)
• InChIKey: WPPYDJVRDHNCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(2-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(2-amino-6-methoxypyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 13.971404
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3829112
• LogD (pH = 7.4): -0.79925823
• Log P: 0.17836404
• 摩尔折射率: 89.6517 cm^3
• 极化性: 33.071053 Å^3
• 极化表面积: 96.61 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: 2
• Log P: 0.15
• LOG S: -2.98
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 2