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

• ChemBase编号: 340890
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: n1c(nc(c(c1NCc1cc(c2nnn[nH]2)ccc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1cccc(c1)c1nnn[nH]1)N(C)C
• InChI: InChI=1S/C16H20N8/c1-10-11(2)18-16(24(3)4)19-14(10)17-9-12-6-5-7-13(8-12)15-20-22-23-21-15/h5-8H,9H2,1-4H3,(H,17,18,19)(H,20,21,22,23)
• InChIKey: IKONHDKHEVTJIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2915983
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.23086348
• LogD (pH = 7.4): 0.5780464
• Log P: -0.22626908
• 摩尔折射率: 109.2117 cm^3
• 极化性: 34.79386 Å^3
• 极化表面积: 95.51 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: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.83
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5