N,3,5-trimethyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 611357
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c12c(sc(c1C)C(=O)N(Cc1cc(OCC=C)ccc1)C)ncn(c2=O)C
• Canonical SMILES: C=CCOc1cccc(c1)CN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C20H21N3O3S/c1-5-9-26-15-8-6-7-14(10-15)11-22(3)20(25)17-13(2)16-18(27-17)21-12-23(4)19(16)24/h5-8,10,12H,1,9,11H2,2-4H3
• InChIKey: SMDNALGRIVTPRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,3,5-trimethyl-4-oxo-N-{[3-(prop-2-en-1-yloxy)phenyl]methyl}thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[3-(allyloxy)benzyl]-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): 3.1367242
• LogD (pH = 7.4): 3.1367602
• Log P: 3.1367607
• 摩尔折射率: 107.9974 cm^3
• 极化性: 39.37257 Å^3
• 极化表面积: 62.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.04
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6