7-methanesulfonyl-N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinazolin-2-amine

• ChemBase编号: 591770
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-14-6-5-13(26(4,24)25)7-15(14)22-17(21-11)23(3)10-12-8-19-16(18-2)20-9-12/h5-9H,10H2,1-4H3,(H,18,19,20)
• InChIKey: DXAMNJFRHQPTFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinazolin-2-amine
• IUPAC传统名: 7-methanesulfonyl-N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}quinazolin-2-amine
• 别名: N,4-dimethyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-7-(methylsulfonyl)quinazolin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.555435
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.1343013
• LogD (pH = 7.4): 1.1360754
• Log P: 1.136098
• 摩尔折射率: 103.1869 cm^3
• 极化性: 39.40491 Å^3
• 极化表面积: 100.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 100.97 Å^2