N-[1-(thiophen-2-yl)propan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 732470
• 分子式: C23H30N4S
• 平均质量: 394.5761
• 单一同位素质量: 394.21911798
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(NC(Cc2sccc2)C)CC1
• Canonical SMILES: CC(Cc1cccs1)NC1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C23H30N4S/c1-15-12-21-18(4)25-23(26-22(21)13-16(15)2)27-9-7-19(8-10-27)24-17(3)14-20-6-5-11-28-20/h5-6,11-13,17,19,24H,7-10,14H2,1-4H3
• InChIKey: DWXSYTQJHJEWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophen-2-yl)propan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(thiophen-2-yl)propan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• 别名: N-[1-methyl-2-(2-thienyl)ethyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9275281
• LogD (pH = 7.4): 2.7364862
• Log P: 5.3564544
• 摩尔折射率: 118.7921 cm^3
• 极化性: 46.196278 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.24
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5