N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine

• ChemBase编号: 729432
• 分子式: C25H36N6
• 平均质量: 420.59354
• 单一同位素质量: 420.30014518
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(NC(Cn2cncc2)C(C)(C)C)CC1
• Canonical SMILES: Cc1cc2c(C)nc(nc2cc1C)N1CCC(CC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C25H36N6/c1-17-13-21-19(3)27-24(29-22(21)14-18(17)2)31-10-7-20(8-11-31)28-23(25(4,5)6)15-30-12-9-26-16-30/h9,12-14,16,20,23,28H,7-8,10-11,15H2,1-6H3
• InChIKey: XIZPOCQVVLZTAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-1-(4,6,7-trimethyl-2-quinazolinyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6880073
• LogD (pH = 7.4): 1.8265864
• Log P: 4.6028614
• 摩尔折射率: 127.7584 cm^3
• 极化性: 49.89446 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.45
• LOG S: -5.68
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6