methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate

• ChemBase编号: 5401
• 分子式: C22H26N8O3
• 平均质量: 450.49364
• 单一同位素质量: 450.21278673
• SMILES: O=C(N1CCC(CC1)C(=O)OC)c1ccc(cc1)N(C)Cc1nc2c(nc1)nc(nc2N)N
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C
• InChI: InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
• InChIKey: UKCFUFHREWUXJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)piperidine-4-carboxylate
• 别名: METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL](METHYL)AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE

登记号

• PubChem SID: 99444236; 160968830
• PubChem CID: 23629645

理论计算性质

JChem

• Acid pKa: 15.865532
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 0.7455908
• LogD (pH = 7.4): 0.74693304
• Log P: 0.7469502
• 摩尔折射率: 125.8896 cm^3
• 极化性: 46.09664 Å^3
• 极化表面积: 153.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.63
• LOG S: -3.27
• 溶解度: 2.42e-01 g/l

详细说明

DrugBank - DB07765

Drug information: experimental