8-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 774869
• 分子式: C18H29N7O
• 平均质量: 359.46916
• 单一同位素质量: 359.24335858
• SMILES: n1c(cc(nc1N)N1CCC2(CN(C(=O)C2)C)CC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)N1CCC2(CC1)CN(C(=O)C2)C
• InChI: InChI=1S/C18H29N7O/c1-22-7-9-25(10-8-22)15-11-14(20-17(19)21-15)24-5-3-18(4-6-24)12-16(26)23(2)13-18/h11H,3-10,12-13H2,1-2H3,(H2,19,20,21)
• InChIKey: YPFMCYQMJWOOGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 17.026632
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.3029537
• LogD (pH = 7.4): 0.23460472
• Log P: 0.59169257
• 摩尔折射率: 105.4641 cm^3
• 极化性: 38.299248 Å^3
• 极化表面积: 81.83 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: 4
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 2