4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine

• ChemBase编号: 2224
• 分子式: C25H30ClN5O
• 平均质量: 451.9916
• 单一同位素质量: 451.21388829
• SMILES: CC(C)(N)c1ccc(cc1)c1nc(Nc2ccc(CCN3CCOCC3)cc2)ncc1Cl
• Canonical SMILES: Clc1cnc(nc1c1ccc(cc1)C(N)(C)C)Nc1ccc(cc1)CCN1CCOCC1
• InChI: InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
• InChIKey: CJSSYVIHFXDFFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-{4-[2-(morpholin-4-yl)ethyl]phenyl}pyrimidin-2-amine
• IUPAC传统名: C25H30ClN5O
• 别名: 4-[4-(1-Amino-1-Methylethyl)Phenyl]-5-Chloro-N-[4-(2-Morpholin-4-Ylethyl)Phenyl]Pyrimidin-2-Amine

登记号

• PubChem SID: 46505042; 160965677
• PubChem CID: 447622

理论计算性质

ALOGPS 2.1

• Log P: 4.45
• LOG S: -4.87
• 溶解度: 6.03e-03 g/l

JChem

• Log P: 4.640045
• 摩尔折射率: 130.6261 cm^3
• 极化性: 51.636375 Å^3
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.60584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24960305
• LogD (pH = 7.4): 1.9762604

详细说明

DrugBank - DB02491

Drug information: experimental