7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 4696
• 分子式: C20H25N9O
• 平均质量: 407.4722
• 单一同位素质量: 407.21820647
• SMILES: C(=O)(c1c(nc2nc(C(C)(C)C)nc(c2c1)N1CCN(CC1)c1ncccn1)N)N
• Canonical SMILES: NC(=O)c1cc2c(nc1N)nc(nc2N1CCN(CC1)c1ncccn1)C(C)(C)C
• InChI: InChI=1S/C20H25N9O/c1-20(2,3)18-26-16-13(11-12(15(22)30)14(21)25-16)17(27-18)28-7-9-29(10-8-28)19-23-5-4-6-24-19/h4-6,11H,7-10H2,1-3H3,(H2,22,30)(H2,21,25,26,27)
• InChIKey: CKLCIJCZOIDJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 7-amino-2-tert-butyl-4-[4-(pyrimidin-2-yl)piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxamide
• 别名: 7-amino-2-tert-butyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrido[2,3-d]pyrimidine-6-carboxamide

登记号

• PubChem SID: 160968128; 99443514
• PubChem CID: 25023707

理论计算性质

JChem

• Acid pKa: 13.6432
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 3.4487891
• LogD (pH = 7.4): 3.4511185
• Log P: 3.4511483
• 摩尔折射率: 118.5365 cm^3
• 极化性: 42.491356 Å^3
• 极化表面积: 140.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.55
• LOG S: -3.59
• 溶解度: 1.05e-01 g/l

详细说明

DrugBank - DB07043

Drug information: experimental