N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 450879
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c12c(sc(c1C)C(=O)N[C@@H]1[C@H](C(=O)N)CC=CC1)ncn(c2=O)C
• Canonical SMILES: NC(=O)[C@@H]1CC=CC[C@@H]1NC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C16H18N4O3S/c1-8-11-15(18-7-20(2)16(11)23)24-12(8)14(22)19-10-6-4-3-5-9(10)13(17)21/h3-4,7,9-10H,5-6H2,1-2H3,(H2,17,21)(H,19,22)/t9-,10+/m1/s1
• InChIKey: FDPVJWDZWRSASC-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(1S,6R)-6-carbamoylcyclohex-3-en-1-yl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(1S*,6R*)-6-(aminocarbonyl)cyclohex-3-en-1-yl]-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.703555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6240607
• LogD (pH = 7.4): 0.6240906
• Log P: 0.6240912
• 摩尔折射率: 92.9011 cm^3
• 极化性: 33.361496 Å^3
• 极化表面积: 104.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.86
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 3