1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazoline]-4'-amine

• ChemBase编号: 6353
• 分子式: C20H22FN5O
• 平均质量: 367.4199832
• 单一同位素质量: 367.18083857
• SMILES: Fc1cccc2c1C(=NC1(N2)CCN(CC1)C(=O)c1ccc(CN)cc1)N
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1cccc(c1C(=N2)N)F
• InChI: InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
• InChIKey: SFPCNWQWKOUNRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazoline]-4'-amine
• IUPAC传统名: 1-[4-(aminomethyl)benzoyl]-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazoline]-4'-amine
• 别名: 1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE

登记号

• PubChem SID: 162103426
• PubChem CID: 24894149

理论计算性质

JChem

• Acid pKa: 11.699907
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.172078
• LogD (pH = 7.4): -0.26597196
• Log P: 1.7160935
• 摩尔折射率: 103.8675 cm^3
• 极化性: 38.368977 Å^3
• 极化表面积: 96.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.75
• LOG S: -3.67
• 溶解度: 7.87e-02 g/l

详细说明

DrugBank - DB08750

Drug information: experimental