2-{2-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]pyrrolidin-1-yl}-6-fluoro-4-methylquinazoline

• ChemBase编号: 328269
• 分子式: C26H28FN5O3
• 平均质量: 477.5306232
• 单一同位素质量: 477.217618
• SMILES: c1(N2C(C(=O)N3CCN(Cc4cc5c(OCO5)cc4)CC3)CCC2)nc(c2c(n1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H28FN5O3/c1-17-20-14-19(27)5-6-21(20)29-26(28-17)32-8-2-3-22(32)25(33)31-11-9-30(10-12-31)15-18-4-7-23-24(13-18)35-16-34-23/h4-7,13-14,22H,2-3,8-12,15-16H2,1H3
• InChIKey: DHBRZWATBROKRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.999332
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6252844
• LogD (pH = 7.4): 3.3896654
• Log P: 3.4169374
• 摩尔折射率: 129.3991 cm^3
• 极化性: 50.35848 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.97
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4