2-[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 788578
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(c1nc2cc(ccc2c(n1)C)S(=O)(=O)C)C
• InChI: InChI=1S/C14H18N4O3S/c1-9-11-6-5-10(22(4,20)21)7-12(11)17-14(16-9)18(3)8-13(19)15-2/h5-7H,8H2,1-4H3,(H,15,19)
• InChIKey: JAIILYZIXWFBOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[(7-methanesulfonyl-4-methylquinazolin-2-yl)(methyl)amino]-N-methylacetamide
• 别名: N-methyl-2-{methyl[4-methyl-7-(methylsulfonyl)quinazolin-2-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 14.658322
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.07816365
• LogD (pH = 7.4): 0.078286305
• Log P: 0.07828789
• 摩尔折射率: 84.5737 cm^3
• 极化性: 33.524452 Å^3
• 极化表面积: 92.26 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: -0.78
• LOG S: -2.19
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4