6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine

• ChemBase编号: 2312
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(nc(nc2N)N)ncc(N(C)Cc2c(ccc(c2)OC)OC)c1
• Canonical SMILES: COc1ccc(cc1CN(c1cnc2c(c1)c(N)nc(n2)N)C)OC
• InChI: InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
• InChIKey: HZTFNSCZLJLPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
• IUPAC传统名: 6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
• 别名: N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2,3-D]Pyrimidine-2,4,6-Triamine

登记号

• CAS号: 175354-76-4
• PubChem SID: 160965764; 46508317
• PubChem CID: 444617

理论计算性质

JChem

• Acid pKa: 16.083317
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6389079
• LogD (pH = 7.4): 1.6646225
• Log P: 1.6649607
• 摩尔折射率: 99.8443 cm^3
• 极化性: 36.205944 Å^3
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.14
• LOG S: -2.98
• 溶解度: 3.53e-01 g/l

详细说明

DrugBank - DB02583

Drug information: experimental