N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 852408
• 分子式: C20H21N3O4S
• 平均质量: 399.46344
• 单一同位素质量: 399.12527717
• SMILES: c12c(sc(c1C)C(=O)NCC1Cc3c(OC1)c(OC)ccc3)ncn(c2=O)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C20H21N3O4S/c1-11-15-19(22-10-23(2)20(15)25)28-17(11)18(24)21-8-12-7-13-5-4-6-14(26-3)16(13)27-9-12/h4-6,10,12H,7-9H2,1-3H3,(H,21,24)
• InChIKey: DWVTVLWMKVFPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-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: 13.611624
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2457867
• LogD (pH = 7.4): 2.2458208
• Log P: 2.2458215
• 摩尔折射率: 107.7974 cm^3
• 极化性: 39.61663 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 2.07
• LOG S: -3.88
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4