N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide

• ChemBase编号: 860307
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: n1c(c2c(nc1SCC(=O)NCC1(CN(CC1)C)C)cccc2)O
• Canonical SMILES: CN1CCC(C1)(C)CNC(=O)CSc1nc(O)c2c(n1)cccc2
• InChI: InChI=1S/C17H22N4O2S/c1-17(7-8-21(2)11-17)10-18-14(22)9-24-16-19-13-6-4-3-5-12(13)15(23)20-16/h3-6H,7-11H2,1-2H3,(H,18,22)(H,19,20,23)
• InChIKey: SFRGEMTZCHFCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(4-hydroxyquinazolin-2-yl)sulfanyl]acetamide
• 别名: N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-2-[(4-hydroxyquinazolin-2-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 12.370121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9616661
• LogD (pH = 7.4): 0.6773513
• Log P: 2.1830873
• 摩尔折射率: 96.6631 cm^3
• 极化性: 38.316742 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.79
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5