6-fluoro-4-methyl-2-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]pyrrolidin-1-yl}quinazoline

• ChemBase编号: 507524
• 分子式: C21H24FN7O2
• 平均质量: 425.4593632
• 单一同位素质量: 425.19755126
• SMILES: c1(N2C(C(=O)N3CCN(c4nonc4C)CC3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C21H24FN7O2/c1-13-16-12-15(22)5-6-17(16)24-21(23-13)29-7-3-4-18(29)20(30)28-10-8-27(9-11-28)19-14(2)25-31-26-19/h5-6,12,18H,3-4,7-11H2,1-2H3
• InChIKey: DEIRLTXSSIWCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-methyl-2-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]pyrrolidin-1-yl}quinazoline
• IUPAC传统名: 6-fluoro-4-methyl-2-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazine-1-carbonyl]pyrrolidin-1-yl}quinazoline
• 别名: 6-fluoro-4-methyl-2-(2-{[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]carbonyl}-1-pyrrolidinyl)quinazoline

理论计算性质

JChem

• Acid pKa: 18.999031
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2707849
• LogD (pH = 7.4): 2.2749703
• Log P: 2.275024
• 摩尔折射率: 114.7937 cm^3
• 极化性: 42.596874 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.66
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3