2-N-(3-chloro-4-methoxyphenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine

• ChemBase编号: 4902
• 分子式: C19H20ClN5O4
• 平均质量: 417.8462
• 单一同位素质量: 417.12038183
• SMILES: COc1ccc(Nc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)n2)cc1Cl
• Canonical SMILES: COc1cc(Nc2ncnc(n2)Nc2ccc(c(c2)Cl)OC)cc(c1OC)OC
• InChI: InChI=1S/C19H20ClN5O4/c1-26-14-6-5-11(7-13(14)20)23-18-21-10-22-19(25-18)24-12-8-15(27-2)17(29-4)16(9-12)28-3/h5-10H,1-4H3,(H2,21,22,23,24,25)
• InChIKey: ZVWFECUPYCFYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N-(3-chloro-4-methoxyphenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
• IUPAC传统名: 2-N-(3-chloro-4-methoxyphenyl)-4-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazine-2,4-diamine
• 别名: N'-(3-CHLORO-4-METHOXY-PHENYL)-N-(3,4,5-TRIMETHOXYPHENYL)-1,3,5-TRIAZINE-2,4-DIAMINE

登记号

• PubChem SID: 160968334; 99443722
• PubChem CID: 24836812

理论计算性质

JChem

• Acid pKa: 12.281655
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 4.063799
• LogD (pH = 7.4): 4.0664754
• Log P: 4.0665154
• 摩尔折射率: 110.0436 cm^3
• 极化性: 41.152805 Å^3
• 极化表面积: 99.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.23
• LOG S: -4.21
• 溶解度: 2.60e-02 g/l

详细说明

DrugBank - DB07251

Drug information: experimental