N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 786122
• 分子式: C19H19N3O4S
• 平均质量: 385.43686
• 单一同位素质量: 385.1096271
• SMILES: c12c(c(c(s1)C(=O)NCC1Cc3c(OC1)cc(cc3)OC)C)c(=O)[nH]cn2
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C19H19N3O4S/c1-10-15-17(23)21-9-22-19(15)27-16(10)18(24)20-7-11-5-12-3-4-13(25-2)6-14(12)26-8-11/h3-4,6,9,11H,5,7-8H2,1-2H3,(H,20,24)(H,21,22,23)
• InChIKey: WCQHMDVKHAJVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789442
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0220976
• LogD (pH = 7.4): 2.0205822
• Log P: 2.0221453
• 摩尔折射率: 102.9007 cm^3
• 极化性: 37.785805 Å^3
• 极化表面积: 89.02 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: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.83
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 4