3,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 665326
• 分子式: C18H19N3O2S2
• 平均质量: 373.49236
• 单一同位素质量: 373.09186886
• SMILES: c12c(sc(c1C)C(=O)N(Cc1sc(cc1)C)CC=C)ncn(c2=O)C
• Canonical SMILES: C=CCN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H19N3O2S2/c1-5-8-21(9-13-7-6-11(2)24-13)18(23)15-12(3)14-16(25-15)19-10-20(4)17(14)22/h5-7,10H,1,8-9H2,2-4H3
• InChIKey: OKHJEIGYCYVUTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-[(5-methylthiophen-2-yl)methyl]-4-oxo-N-(prop-2-en-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-allyl-3,5-dimethyl-N-[(5-methyl-2-thienyl)methyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.853144
• LogD (pH = 7.4): 3.8531737
• Log P: 3.8531742
• 摩尔折射率: 103.4804 cm^3
• 极化性: 37.2996 Å^3
• 极化表面积: 52.98 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.16
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5