N-(adamantan-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 357118
• 分子式: C26H36N4O2S
• 平均质量: 468.65464
• 单一同位素质量: 468.25589741
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CCC(NCC2C3CC4CC2CC(C3)C4)CC1
• Canonical SMILES: Cc1nc(nc2c1ccc(c2)S(=O)(=O)C)N1CCC(CC1)NCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H36N4O2S/c1-16-23-4-3-22(33(2,31)32)14-25(23)29-26(28-16)30-7-5-21(6-8-30)27-15-24-19-10-17-9-18(12-19)13-20(24)11-17/h3-4,14,17-21,24,27H,5-13,15H2,1-2H3
• InChIKey: OFYCOQDPQWDOHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-(adamantan-2-ylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidin-4-amine
• 别名: N-(2-adamantylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.672232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07618132
• LogD (pH = 7.4): 0.14747779
• Log P: 3.1622372
• 摩尔折射率: 132.2616 cm^3
• 极化性: 53.01345 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -5.69
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4