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

• ChemBase编号: 3617
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nc2c(c(n1)N)cc(cn2)N(Cc1cc(cc(c1)OC)OC)C)N
• Canonical SMILES: COc1cc(cc(c1)OC)CN(c1cnc2c(c1)c(N)nc(n2)N)C
• InChI: InChI=1S/C17H20N6O2/c1-23(9-10-4-12(24-2)7-13(5-10)25-3)11-6-14-15(18)21-17(19)22-16(14)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
• InChIKey: XWCCXDBXMCTZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-N-[(3,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
• IUPAC传统名: 6-N-[(3,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
• 别名: 2,4-Diamino-6-[N-(3',5'-Dimethoxybenzyl)-N-Methylamino]Pyrido[2,3-D]Pyrimidine

登记号

• PubChem SID: 160967055; 46505335
• PubChem CID: 447022

理论计算性质

JChem

• Acid pKa: 16.08332
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6389045
• LogD (pH = 7.4): 1.6646225
• Log P: 1.6649607
• 摩尔折射率: 99.8443 cm^3
• 极化性: 36.20667 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: 2.16
• LOG S: -3.0
• 溶解度: 3.38e-01 g/l

详细说明

DrugBank - DB03987

Drug information: experimental