4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide

• ChemBase编号: 4307
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(cc(C(=O)NCc2cccc(C)c2)ncn1)C(=O)NCc1cc(C)ccc1
• Canonical SMILES: Cc1cccc(c1)CNC(=O)c1ncnc(c1)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C22H22N4O2/c1-15-5-3-7-17(9-15)12-23-21(27)19-11-20(26-14-25-19)22(28)24-13-18-8-4-6-16(2)10-18/h3-11,14H,12-13H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: GTBUZLPQANSGGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• IUPAC传统名: 4-N,6-N-bis[(3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
• 别名: PYRIMIDINE-4,6-DICARBOXYLIC ACID BIS-(3-METHYL-BENZYLAMIDE)

登记号

• PubChem SID: 160967739; 46508426
• PubChem CID: 5289109

理论计算性质

JChem

• Acid pKa: 13.093822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4458578
• LogD (pH = 7.4): 3.445857
• Log P: 3.4458578
• 摩尔折射率: 109.2361 cm^3
• 极化性: 40.61347 Å^3
• 极化表面积: 83.98 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: 1.97
• LOG S: -4.7
• 溶解度: 7.51e-03 g/l

详细说明

DrugBank - DB04759

Drug information: experimental