N-[(4,6-dimethylpyridin-2-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine

• ChemBase编号: 513736
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C19H22N4O2S/c1-12-8-13(2)20-15(9-12)11-23(4)19-21-14(3)17-7-6-16(26(5,24)25)10-18(17)22-19/h6-10H,11H2,1-5H3
• InChIKey: HQWHPWPPAWSNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-7-methanesulfonyl-N,4-dimethylquinazolin-2-amine
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N,4-dimethyl-7-(methylsulfonyl)quinazolin-2-amine

理论计算性质

JChem

• Acid pKa: 19.672241
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0594645
• LogD (pH = 7.4): 2.4096088
• Log P: 2.4166353
• 摩尔折射率: 103.3364 cm^3
• 极化性: 40.836277 Å^3
• 极化表面积: 76.05 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: 0
• Log P: 1.55
• LOG S: -1.93
• 极化表面积: 76.05 Å^2
• 可自由旋转的化学键: 4