7-methanesulfonyl-4-methyl-2-(3-methylpiperidin-1-yl)quinazoline

• ChemBase编号: 683951
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)c1nc2cc(ccc2c(n1)C)S(=O)(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-5-4-8-19(10-11)16-17-12(2)14-7-6-13(22(3,20)21)9-15(14)18-16/h6-7,9,11H,4-5,8,10H2,1-3H3
• InChIKey: BYWKNGXYSKSLFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-4-methyl-2-(3-methylpiperidin-1-yl)quinazoline
• IUPAC传统名: 7-methanesulfonyl-4-methyl-2-(3-methylpiperidin-1-yl)quinazoline
• 别名: 4-methyl-2-(3-methylpiperidin-1-yl)-7-(methylsulfonyl)quinazoline

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.398769
• LogD (pH = 7.4): 2.3989084
• Log P: 2.39891
• 摩尔折射率: 88.3838 cm^3
• 极化性: 35.251442 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.1
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2