N-[3-(dimethylamino)propyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 852521
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: c12c(sc(c1C)C(=O)N(CCCN(C)C)C)ncn(c2=O)C
• Canonical SMILES: CN(CCCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C)C
• InChI: InChI=1S/C15H22N4O2S/c1-10-11-13(16-9-19(5)14(11)20)22-12(10)15(21)18(4)8-6-7-17(2)3/h9H,6-8H2,1-5H3
• InChIKey: BBBUKMPPOOAIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N,3,5-trimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N,3,5-trimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-N,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4064498
• LogD (pH = 7.4): -0.97496855
• Log P: 0.9173133
• 摩尔折射率: 90.6434 cm^3
• 极化性: 32.738102 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 0.4
• LOG S: -1.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5