N2,N2,5,6-tetramethyl-N4-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 741682
• 分子式: C17H21N7
• 平均质量: 323.39554
• 单一同位素质量: 323.18584371
• SMILES: n1c(nc(c(c1NCc1[nH]c(nn1)c1ccccc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1nnc([nH]1)c1ccccc1)N(C)C
• InChI: InChI=1S/C17H21N7/c1-11-12(2)19-17(24(3)4)21-15(11)18-10-14-20-16(23-22-14)13-8-6-5-7-9-13/h5-9H,10H2,1-4H3,(H,18,19,21)(H,20,22,23)
• InChIKey: UNUXHWBQEKMXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-[(5-phenyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 9.221468
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6086409
• LogD (pH = 7.4): 1.9209898
• Log P: 2.139826
• 摩尔折射率: 109.4491 cm^3
• 极化性: 35.661045 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.87
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5