N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 788131
• 分子式: C14H18N4S
• 平均质量: 274.38452
• 单一同位素质量: 274.1252176
• SMILES: c1(c2c(nc(n1)C)ccs2)NC1CN2CCC1CC2
• Canonical SMILES: Cc1nc(NC2CN3CCC2CC3)c2c(n1)ccs2
• InChI: InChI=1S/C14H18N4S/c1-9-15-11-4-7-19-13(11)14(16-9)17-12-8-18-5-2-10(12)3-6-18/h4,7,10,12H,2-3,5-6,8H2,1H3,(H,15,16,17)
• InChIKey: DKPVMFFICBGLLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: N-{2-methylthieno[3,2-d]pyrimidin-4-yl}-1-azabicyclo[2.2.2]octan-3-amine
• 别名: N-1-azabicyclo[2.2.2]oct-3-yl-2-methylthieno[3,2-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.634796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22970247
• LogD (pH = 7.4): 1.5794165
• Log P: 2.3337567
• 摩尔折射率: 78.7924 cm^3
• 极化性: 30.571018 Å^3
• 极化表面积: 41.05 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: 3.33
• LOG S: -2.69
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 2