dimethyl({5-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]thiophen-3-yl}methyl)amine

• ChemBase编号: 595168
• 分子式: C17H23N7S
• 平均质量: 357.47642
• 单一同位素质量: 357.17356477
• SMILES: n12c(N3CCN(Cc4scc(c4)CN(C)C)CC3)ccnc1nnc2
• Canonical SMILES: CN(Cc1csc(c1)CN1CCN(CC1)c1ccnc2n1cnn2)C
• InChI: InChI=1S/C17H23N7S/c1-21(2)10-14-9-15(25-12-14)11-22-5-7-23(8-6-22)16-3-4-18-17-20-19-13-24(16)17/h3-4,9,12-13H,5-8,10-11H2,1-2H3
• InChIKey: BVUSKKUTRHHSNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]thiophen-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[(4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazin-1-yl)methyl]thiophen-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[(4-[1,2,4]triazolo[4,3-a]pyrimidin-5-ylpiperazin-1-yl)methyl]-3-thienyl}methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.188663
• LogD (pH = 7.4): -0.82019097
• Log P: 0.47004893
• 摩尔折射率: 104.783 cm^3
• 极化性: 37.972538 Å^3
• 极化表面积: 52.8 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: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -1.09
• 极化表面积: 52.8 Å^2
• 可自由旋转的化学键: 5