N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 226904
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c12c(c(c(s1)C(=O)NC[C@H]1[C@@H]3N(CCC1)CCCC3)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H24N4O2S/c1-11-14-16(23)20-10-21-18(14)25-15(11)17(24)19-9-12-5-4-8-22-7-3-2-6-13(12)22/h10,12-13H,2-9H2,1H3,(H,19,24)(H,20,21,23)/t12-,13+/m0/s1
• InChIKey: MTRQIYCIQFNYAL-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide

登记号

• PubChem SID: 164282814
• PubChem CID: 71754051

理论计算性质

• Acid pKa: 9.930933
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5155976
• LogD (pH = 7.4): -0.13072912
• Log P: 1.3992257
• 摩尔折射率: 99.948 cm^3
• 极化性: 36.802223 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds