2-(4-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}quinazolin-2-yl)ethan-1-amine

• ChemBase编号: 401811
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: c1(N2C(c3nc(no3)c3ccncc3)CCC2)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc(N2CCCC2c2onc(n2)c2ccncc2)c2c(n1)cccc2
• InChI: InChI=1S/C21H21N7O/c22-10-7-18-24-16-5-2-1-4-15(16)20(25-18)28-13-3-6-17(28)21-26-19(27-29-21)14-8-11-23-12-9-14/h1-2,4-5,8-9,11-12,17H,3,6-7,10,13,22H2
• InChIKey: KWWWYZVNNVACJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}quinazolin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{2-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}quinazolin-2-yl)ethanamine
• 别名: (2-{4-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29679114
• LogD (pH = 7.4): 1.4430414
• Log P: 3.44174
• 摩尔折射率: 121.3223 cm^3
• 极化性: 43.03989 Å^3
• 极化表面积: 106.85 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: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.48
• 极化表面积: 106.85 Å^2
• 可自由旋转的化学键: 5