N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 498797
• 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)NCc1c(cc3c(c1)CCC3)OC)ncn(c2=O)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C20H21N3O3S/c1-11-16-19(22-10-23(2)20(16)25)27-17(11)18(24)21-9-14-7-12-5-4-6-13(12)8-15(14)26-3/h7-8,10H,4-6,9H2,1-3H3,(H,21,24)
• InChIKey: WZPGUTBCXREYCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.547336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.189487
• LogD (pH = 7.4): 3.1895196
• Log P: 3.1895204
• 摩尔折射率: 106.8192 cm^3
• 极化性: 38.749886 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.58
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 4