5-butyl-4-methyl-6-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 544655
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCN(CC1)C(=O)c1ccc[nH]1)N
• InChI: InChI=1S/C18H26N6O/c1-3-4-6-14-13(2)21-18(19)22-16(14)23-9-11-24(12-10-23)17(25)15-7-5-8-20-15/h5,7-8,20H,3-4,6,9-12H2,1-2H3,(H2,19,21,22)
• InChIKey: ZZKFXUHSPHVADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-methyl-6-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-butyl-4-methyl-6-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-butyl-4-methyl-6-[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.757058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.749838
• LogD (pH = 7.4): 2.0282722
• Log P: 2.508668
• 摩尔折射率: 101.1746 cm^3
• 极化性: 36.654045 Å^3
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -3.77
• 极化表面积: 91.14 Å^2
• 可自由旋转的化学键: 5