7-methanesulfonyl-N,4-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]quinazolin-2-amine

• ChemBase编号: 634036
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N(CC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CN(c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)C
• InChI: InChI=1S/C18H26N4O2S/c1-13-16-8-7-15(25(4,23)24)10-17(16)20-18(19-13)22(3)12-14-6-5-9-21(2)11-14/h7-8,10,14H,5-6,9,11-12H2,1-4H3
• InChIKey: GKJYXSGHVNZENX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methanesulfonyl-N,4-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]quinazolin-2-amine
• IUPAC传统名: 7-methanesulfonyl-N,4-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]quinazolin-2-amine
• 别名: N,4-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-7-(methylsulfonyl)quinazolin-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 19.672224
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3910848
• LogD (pH = 7.4): 0.27506822
• Log P: 1.7125348
• 摩尔折射率: 101.9405 cm^3
• 极化性: 40.462673 Å^3
• 极化表面积: 66.4 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.84
• 极化表面积: 66.4 Å^2