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

• ChemBase编号: 611467
• 分子式: C12H19N7S
• 平均质量: 293.39116
• 单一同位素质量: 293.14226464
• SMILES: n1c(c(c(nc1N)C)CCCC)NCc1sc(nn1)N
• Canonical SMILES: CCCCc1c(NCc2nnc(s2)N)nc(nc1C)N
• InChI: InChI=1S/C12H19N7S/c1-3-4-5-8-7(2)16-11(13)17-10(8)15-6-9-18-19-12(14)20-9/h3-6H2,1-2H3,(H2,14,19)(H3,13,15,16,17)
• InChIKey: GTAFDTYLJCYDGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1321125
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.41033596
• LogD (pH = 7.4): 0.84051776
• Log P: 1.3733385
• 摩尔折射率: 84.7562 cm^3
• 极化性: 29.409225 Å^3
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.49
• LOG S: -1.95
• 极化表面积: 115.63 Å^2
• 可自由旋转的化学键: 6