4-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 693170
• 分子式: C19H32N6
• 平均质量: 344.49758
• 单一同位素质量: 344.26884505
• SMILES: n1c(N2CCN(C3CCC4(CC3)CCNCC4)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H32N6/c1-15-14-17(23-18(20)22-15)25-12-10-24(11-13-25)16-2-4-19(5-3-16)6-8-21-9-7-19/h14,16,21H,2-13H2,1H3,(H2,20,22,23)
• InChIKey: QUNHLBXOEBDRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-(4-{3-azaspiro[5.5]undecan-9-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• 别名: 4-[4-(3-azaspiro[5.5]undec-9-yl)piperazin-1-yl]-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.019035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.8298855
• LogD (pH = 7.4): -2.5316088
• Log P: 1.8269792
• 摩尔折射率: 104.0205 cm^3
• 极化性: 39.226444 Å^3
• 极化表面积: 70.31 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: 2.31
• LOG S: -2.68
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 2