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

• ChemBase编号: 557520
• 分子式: C23H27FN6OS
• 平均质量: 454.5634832
• 单一同位素质量: 454.19510873
• SMILES: c1(N2C(C(=O)N3CCN(Cc4nc(sc4)C)CC3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C23H27FN6OS/c1-15-19-12-17(24)5-6-20(19)27-23(25-15)30-7-3-4-21(30)22(31)29-10-8-28(9-11-29)13-18-14-32-16(2)26-18/h5-6,12,14,21H,3-4,7-11,13H2,1-2H3
• InChIKey: YIPUTGZWBQYLNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.999332
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4372141
• LogD (pH = 7.4): 2.6534784
• Log P: 2.6570332
• 摩尔折射率: 122.7591 cm^3
• 极化性: 47.43859 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.4
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4