N,2-dimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 587578
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(=O)[nH]c(nc1ccs2)CN(C(=O)C1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(Cc1nc2ccsc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H20N4O2S/c1-22-10-13-6-4-3-5-12(13)9-15(22)19(25)23(2)11-16-20-14-7-8-26-17(14)18(24)21-16/h3-8,15H,9-11H2,1-2H3,(H,20,21,24)
• InChIKey: WZMQKWMUYULQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-({4-oxo-3H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-({4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl}methyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: N,2-dimethyl-N-[(4-oxo-3,4-dihydrothieno[3,2-d]pyrimidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.973245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.071780555
• LogD (pH = 7.4): 1.4879825
• Log P: 1.5829216
• 摩尔折射率: 103.0765 cm^3
• 极化性: 38.159935 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3