4-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 462558
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(N2CCN(C3CC4(OCC3)CCOCC4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H29N5O2/c1-14-12-16(21-17(19)20-14)23-7-5-22(6-8-23)15-2-9-25-18(13-15)3-10-24-11-4-18/h12,15H,2-11,13H2,1H3,(H2,19,20,21)
• InChIKey: UQXGAZLMWWOXAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{1,9-dioxaspiro[5.5]undecan-4-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-[4-(1,9-dioxaspiro[5.5]undec-4-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9920745
• LogD (pH = 7.4): -1.1631202
• Log P: 0.42672756
• 摩尔折射率: 99.593 cm^3
• 极化性: 37.258366 Å^3
• 极化表面积: 76.74 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: 1
• Log P: 2.83
• LOG S: -1.75
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 2