4-amino-2-{4-[(5-butylthiophen-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

• ChemBase编号: 589718
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: n1c(N2CCN(Cc3sc(cc3)CCCC)CC2)ncc(c1N)C#N
• Canonical SMILES: CCCCc1ccc(s1)CN1CCN(CC1)c1ncc(c(n1)N)C#N
• InChI: InChI=1S/C18H24N6S/c1-2-3-4-15-5-6-16(25-15)13-23-7-9-24(10-8-23)18-21-12-14(11-19)17(20)22-18/h5-6,12H,2-4,7-10,13H2,1H3,(H2,20,21,22)
• InChIKey: GLXBQFINSOMVGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-2-{4-[(5-butylthiophen-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• IUPAC传统名: 4-amino-2-{4-[(5-butylthiophen-2-yl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile
• 别名: 4-amino-2-{4-[(5-butyl-2-thienyl)methyl]piperazin-1-yl}pyrimidine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.592726
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9548924
• LogD (pH = 7.4): 3.5821023
• Log P: 3.922234
• 摩尔折射率: 104.1673 cm^3
• 极化性: 38.190235 Å^3
• 极化表面积: 82.07 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: 2.86
• LOG S: -3.5
• 极化表面积: 82.07 Å^2
• 可自由旋转的化学键: 6