5-({4'-amino-1'-ethyl-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile

• ChemBase编号: 4534
• 分子式: C21H22F2N6O
• 平均质量: 412.4357864
• 单一同位素质量: 412.18231579
• SMILES: C(N1C2(N=C(c3c(ccc(c13)F)F)N)CCN(CC2)C(=O)C1=CN=C(CC1)C#N)C
• Canonical SMILES: CCN1c2c(F)ccc(c2C(=NC21CCN(CC2)C(=O)C1=CN=C(CC1)C#N)N)F
• InChI: InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)
• InChIKey: QCFIRACCCDFXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4'-amino-1'-ethyl-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile
• IUPAC传统名: 5-({4'-amino-1'-ethyl-5',8'-difluorospiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile
• 别名: 5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE

登记号

• PubChem SID: 99443350; 160967966
• PubChem CID: 46937031

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3727863
• LogD (pH = 7.4): 2.7324715
• Log P: 2.7397037
• 摩尔折射率: 108.7911 cm^3
• 极化性: 39.735714 Å^3
• 极化表面积: 98.08 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: 2.15
• LOG S: -3.75
• 溶解度: 7.33e-02 g/l

详细说明

DrugBank - DB06879

Drug information: experimental