N,3,5-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 720745
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c12c(sc(c1C)C(=O)N(CC1N(Cc3c(C1)cccc3)C)C)ncn(c2=O)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C
• InChI: InChI=1S/C21H24N4O2S/c1-13-17-19(22-12-25(4)20(17)26)28-18(13)21(27)24(3)11-16-9-14-7-5-6-8-15(14)10-23(16)2/h5-8,12,16H,9-11H2,1-4H3
• InChIKey: POTQXSCDICQKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N,3,5-trimethyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-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): 1.0661561
• LogD (pH = 7.4): 2.5016427
• Log P: 2.6814823
• 摩尔折射率: 113.3704 cm^3
• 极化性: 41.561203 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.8
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3