N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase编号: 427777
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)N(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN1Cc2ccccc2CC1CN(C(=O)CSc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-8-17(24)21-19(20-13)26-12-18(25)23(3)11-16-9-14-6-4-5-7-15(14)10-22(16)2/h4-8,16H,9-12H2,1-3H3,(H,20,21,24)
• InChIKey: XNUUZRLWQFQBRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-methyl-N-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
• 别名: N-methyl-2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-[(2-methyl-1,2,3,4-tetrahydro-3-isoquinolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.727232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23460446
• LogD (pH = 7.4): 1.3674442
• Log P: 1.539088
• 摩尔折射率: 106.5474 cm^3
• 极化性: 40.328133 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5