N4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 503365
• 分子式: C8H11N7S
• 平均质量: 237.28484
• 单一同位素质量: 237.07966439
• SMILES: s1c(nnc1CNc1nc(nc(c1)C)N)N
• Canonical SMILES: Nc1nnc(s1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C8H11N7S/c1-4-2-5(13-7(9)12-4)11-3-6-14-15-8(10)16-6/h2H,3H2,1H3,(H2,10,15)(H3,9,11,12,13)
• InChIKey: SRURSAQTQPXVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.131609
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.3269584
• LogD (pH = 7.4): -1.2250781
• Log P: -0.47378895
• 摩尔折射率: 65.912 cm^3
• 极化性: 22.179811 Å^3
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.44
• LOG S: -1.13
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 3