2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-4,6-dimethylquinazoline

• ChemBase编号: 335727
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)C2CCN(c3nc(c4c(n3)ccc(c4)C)C)CC2)C2CC(C1)CC2
• Canonical SMILES: Cc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C22H28N4O/c1-14-3-6-20-19(11-14)15(2)23-22(24-20)25-9-7-17(8-10-25)21(27)26-13-16-4-5-18(26)12-16/h3,6,11,16-18H,4-5,7-10,12-13H2,1-2H3
• InChIKey: OVJPGNAKAOCWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-4,6-dimethylquinazoline
• IUPAC传统名: 2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-4,6-dimethylquinazoline
• 别名: 2-[4-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-piperidinyl]-4,6-dimethylquinazoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3179839
• LogD (pH = 7.4): 3.3710558
• Log P: 3.3717773
• 摩尔折射率: 107.3575 cm^3
• 极化性: 41.840794 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -6.02
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2