6-(4-methylpiperazin-1-yl)-N4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 745834
• 分子式: C15H24N8S
• 平均质量: 348.46966
• 单一同位素质量: 348.18446381
• SMILES: n1c(N2CCN(CC2)C)cc(nc1N)NCc1c(nns1)C(C)C
• Canonical SMILES: CN1CCN(CC1)c1cc(NCc2snnc2C(C)C)nc(n1)N
• InChI: InChI=1S/C15H24N8S/c1-10(2)14-11(24-21-20-14)9-17-12-8-13(19-15(16)18-12)23-6-4-22(3)5-7-23/h8,10H,4-7,9H2,1-3H3,(H3,16,17,18,19)
• InChIKey: OBLOSCTUYHMREX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methylpiperazin-1-yl)-N4-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: N4-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-6-(4-methylpiperazin-1-yl)pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.033163
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.65885144
• LogD (pH = 7.4): 1.9600996
• Log P: 2.3369946
• 摩尔折射率: 101.1558 cm^3
• 极化性: 35.80278 Å^3
• 极化表面积: 96.09 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: 0.95
• LOG S: -1.54
• 极化表面积: 96.09 Å^2
• 可自由旋转的化学键: 5