2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 741336
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1c(N2CC3(C(=O)NCCC3)CC2)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(nc(n1)N)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C17H27N7O/c1-22-7-9-23(10-8-22)13-11-14(21-16(18)20-13)24-6-4-17(12-24)3-2-5-19-15(17)25/h11H,2-10,12H2,1H3,(H,19,25)(H2,18,20,21)
• InChIKey: AISIOMMMQHGVPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-amino-6-(4-methyl-1-piperazinyl)-4-pyrimidinyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.94231
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.0063617
• LogD (pH = 7.4): 0.52427363
• Log P: 0.8799509
• 摩尔折射率: 100.6192 cm^3
• 极化性: 36.463108 Å^3
• 极化表面积: 90.62 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: 2
• Log P: -0.44
• LOG S: -2.65
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 2