4-(1-benzothiophen-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 368039
• 分子式: C17H19N5S
• 平均质量: 325.43126
• 单一同位素质量: 325.13611663
• SMILES: c1(c2cc(nc(n2)N)N2CCN(CC2)C)csc2c1cccc2
• Canonical SMILES: CN1CCN(CC1)c1nc(N)nc(c1)c1csc2c1cccc2
• InChI: InChI=1S/C17H19N5S/c1-21-6-8-22(9-7-21)16-10-14(19-17(18)20-16)13-11-23-15-5-3-2-4-12(13)15/h2-5,10-11H,6-9H2,1H3,(H2,18,19,20)
• InChIKey: AKZKIZFODDCOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-benzothiophen-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(1-benzothien-3-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.686195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6675728
• LogD (pH = 7.4): 2.9543867
• Log P: 3.358317
• 摩尔折射率: 96.2652 cm^3
• 极化性: 37.98008 Å^3
• 极化表面积: 58.28 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: 2.98
• LOG S: -3.11
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 2