4-{4-[(3-chloro-4-propoxyphenyl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 540362
• 分子式: C19H26ClN5O
• 平均质量: 375.89564
• 单一同位素质量: 375.18258816
• SMILES: n1c(N2CCN(Cc3cc(c(cc3)OCCC)Cl)CC2)cc(nc1N)C
• Canonical SMILES: CCCOc1ccc(cc1Cl)CN1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C19H26ClN5O/c1-3-10-26-17-5-4-15(12-16(17)20)13-24-6-8-25(9-7-24)18-11-14(2)22-19(21)23-18/h4-5,11-12H,3,6-10,13H2,1-2H3,(H2,21,22,23)
• InChIKey: TUVQCFUBZHNDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chloro-4-propoxyphenyl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[(3-chloro-4-propoxyphenyl)methyl]piperazin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-[4-(3-chloro-4-propoxybenzyl)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: 1
• LogD (pH = 5.5): 0.80724627
• LogD (pH = 7.4): 2.8945665
• Log P: 3.6307635
• 摩尔折射率: 107.9056 cm^3
• 极化性: 40.263542 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.05
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6