2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-7-methoxy-4-methylquinazoline

• ChemBase编号: 497654
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)C2CCN(c3nc4c(c(n3)C)ccc(c4)OC)CC2)C2CC(C1)CC2
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCC(CC1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C22H28N4O2/c1-14-19-6-5-18(28-2)12-20(19)24-22(23-14)25-9-7-16(8-10-25)21(27)26-13-15-3-4-17(26)11-15/h5-6,12,15-17H,3-4,7-11,13H2,1-2H3
• InChIKey: LPPACBKUDIWNIF-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)-7-methoxy-4-methylquinazoline
• IUPAC传统名: 2-(4-{2-azabicyclo[2.2.1]heptane-2-carbonyl}piperidin-1-yl)-7-methoxy-4-methylquinazoline
• 别名: 2-[4-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-piperidinyl]-7-methoxy-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5174031
• LogD (pH = 7.4): 2.697806
• Log P: 2.7006845
• 摩尔折射率: 108.7795 cm^3
• 极化性: 42.58315 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.51
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2