4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine

• ChemBase编号: 790879
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c1(C(=O)N2CCN(C3CCN(CC3)C)CC2)nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)N1CCN(CC1)C1CCN(CC1)C)C
• InChI: InChI=1S/C19H32N6O/c1-14(2)12-15-13-17(22-19(20)21-15)18(26)25-10-8-24(9-11-25)16-4-6-23(3)7-5-16/h13-14,16H,4-12H2,1-3H3,(H2,20,21,22)
• InChIKey: NSXZFXNUKDFOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-6-(2-methylpropyl)pyrimidin-2-amine
• 别名: 4-isobutyl-6-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]carbonyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.143896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7260795
• LogD (pH = 7.4): -0.69132286
• Log P: 1.0208578
• 摩尔折射率: 105.7377 cm^3
• 极化性: 39.820343 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 4