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

• ChemBase编号: 2629
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc2c(c(n1)N)cc(cn2)N(Cc1cc(c(c(c1)OC)OC)OC)C)N
• Canonical SMILES: COc1cc(CN(c2cnc3c(c2)c(N)nc(n3)N)C)cc(c1OC)OC
• InChI: InChI=1S/C18H22N6O3/c1-24(9-10-5-13(25-2)15(27-4)14(6-10)26-3)11-7-12-16(19)22-18(20)23-17(12)21-8-11/h5-8H,9H2,1-4H3,(H4,19,20,21,22,23)
• InChIKey: PUOZHLHNKHRTOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 160966078; 46505269
• PubChem CID: 447229

理论计算性质

JChem

• Acid pKa: 16.08332
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 1.4812332
• LogD (pH = 7.4): 1.5069513
• Log P: 1.5072895
• 摩尔折射率: 106.3075 cm^3
• 极化性: 38.740566 Å^3
• 极化表面积: 121.64 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: 2.16
• LOG S: -3.02
• 溶解度: 3.51e-01 g/l

详细说明

DrugBank - DB02919

Drug information: experimental