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

• ChemBase编号: 574351
• 分子式: C11H17N7S
• 平均质量: 279.36458
• 单一同位素质量: 279.12661458
• SMILES: c1(nc(nc(c1C)CC)N)NC(c1sc(nn1)N)C
• Canonical SMILES: CCc1nc(N)nc(c1C)NC(c1nnc(s1)N)C
• InChI: InChI=1S/C11H17N7S/c1-4-7-5(2)8(16-10(12)15-7)14-6(3)9-17-18-11(13)19-9/h6H,4H2,1-3H3,(H2,13,18)(H3,12,14,15,16)
• InChIKey: MOMWYDHVFDCGLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.122244
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.4266718
• LogD (pH = 7.4): 0.87055963
• Log P: 1.3089325
• 摩尔折射率: 80.074 cm^3
• 极化性: 27.580591 Å^3
• 极化表面积: 115.63 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: 4
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.68
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 4