N4-methyl-N4-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine

• ChemBase编号: 592629
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: n1c(cc(nc1N)N)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: Nc1nc(N)nc(c1)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C15H16N6S/c1-21(13-7-12(16)19-15(17)20-13)8-11-9-22-14(18-11)10-5-3-2-4-6-10/h2-7,9H,8H2,1H3,(H4,16,17,19,20)
• InChIKey: WPKDCQOYDVIUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-methyl-N4-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• IUPAC传统名: N4-methyl-N4-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrimidine-2,4,6-triamine
• 别名: N~4~-methyl-N~4~-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2,4,6-pyrimidinetriamine

理论计算性质

JChem

• Acid pKa: 17.078245
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3935882
• LogD (pH = 7.4): 2.6806846
• Log P: 2.8571365
• 摩尔折射率: 101.5251 cm^3
• 极化性: 33.274933 Å^3
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.2
• 极化表面积: 93.95 Å^2
• 可自由旋转的化学键: 4