N-[1-(1H-imidazol-1-yl)butan-2-yl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 662128
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(sc(c1C)C(=O)NC(Cn1cncc1)CC)ncn(c2=O)C
• Canonical SMILES: CCC(NC(=O)c1sc2c(c1C)c(=O)n(cn2)C)Cn1cncc1
• InChI: InChI=1S/C16H19N5O2S/c1-4-11(7-21-6-5-17-8-21)19-14(22)13-10(2)12-15(24-13)18-9-20(3)16(12)23/h5-6,8-9,11H,4,7H2,1-3H3,(H,19,22)
• InChIKey: YHVAEWIQZXHJRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)butan-2-yl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(imidazol-1-yl)butan-2-yl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)propyl]-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.71183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92955816
• LogD (pH = 7.4): 1.3939608
• Log P: 1.4610573
• 摩尔折射率: 93.7455 cm^3
• 极化性: 33.971645 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.49
• LOG S: -2.14
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5