4-[4-(1-benzothiophene-5-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 679833
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(N2CCN(C(=O)c3cc4c(scc4)cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N5OS/c1-12-10-16(21-18(19)20-12)22-5-7-23(8-6-22)17(24)14-2-3-15-13(11-14)4-9-25-15/h2-4,9-11H,5-8H2,1H3,(H2,19,20,21)
• InChIKey: BIKDVQJALWDTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-benzothiophene-5-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-benzothiophene-5-carbonyl)piperazin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-(1-benzothien-5-ylcarbonyl)-1-piperazinyl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69966555
• LogD (pH = 7.4): 1.8471037
• Log P: 2.5376801
• 摩尔折射率: 101.0342 cm^3
• 极化性: 37.805923 Å^3
• 极化表面积: 75.35 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: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.01
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 2