2-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 794924
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C
• Canonical SMILES: CN(Cc1nc2ccsc2c(=O)[nH]1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H26N4OS/c1-21(11-13-5-4-9-22-8-3-2-6-15(13)22)12-16-19-14-7-10-24-17(14)18(23)20-16/h7,10,13,15H,2-6,8-9,11-12H2,1H3,(H,19,20,23)/t13-,15+/m0/s1
• InChIKey: OTOIKDWZHPNGAA-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 2-({[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)amino}methyl)-3H-thieno[3,2-d]pyrimidin-4-one
• 别名: 2-({methyl[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]amino}methyl)thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.824554
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0463302
• LogD (pH = 7.4): 0.046283454
• Log P: 1.2500303
• 摩尔折射率: 99.6913 cm^3
• 极化性: 37.352108 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.7
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4