N-(2,2-dimethyloxan-4-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 315285
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H32N4O3S/c1-15-19-6-5-18(30(4,27)28)13-20(19)25-21(23-15)26-10-7-16(8-11-26)24-17-9-12-29-22(2,3)14-17/h5-6,13,16-17,24H,7-12,14H2,1-4H3
• InChIKey: ZODVLKARVZDUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.749137
• LogD (pH = 7.4): -1.3841108
• Log P: 1.4856671
• 摩尔折射率: 119.4591 cm^3
• 极化性: 47.792423 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -4.56
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3