6-fluoro-4-methyl-2-{2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-1-yl}quinazoline

• ChemBase编号: 444659
• 分子式: C23H24FN5O2S
• 平均质量: 453.5323632
• 单一同位素质量: 453.16347425
• SMILES: c1(N2C(C(=O)N3CCN(C(=O)c4sccc4)CC3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C23H24FN5O2S/c1-15-17-14-16(24)6-7-18(17)26-23(25-15)29-8-2-4-19(29)21(30)27-9-11-28(12-10-27)22(31)20-5-3-13-32-20/h3,5-7,13-14,19H,2,4,8-12H2,1H3
• InChIKey: IHISYFUQLDFEEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.999012
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0589418
• LogD (pH = 7.4): 3.0631273
• Log P: 3.063181
• 摩尔折射率: 120.8512 cm^3
• 极化性: 46.066116 Å^3
• 极化表面积: 69.64 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: 3.6
• LOG S: -5.51
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3