2-amino-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-(2-methylpropyl)pyrimidine-4-carboxamide

• ChemBase编号: 778364
• 分子式: C15H19N7OS
• 平均质量: 345.42266
• 单一同位素质量: 345.13717926
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1nc(nc(c1)CC(C)C)N
• Canonical SMILES: CC(Cc1nc(N)nc(c1)C(=O)NCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C15H19N7OS/c1-8(2)4-10-5-12(20-14(16)18-10)13(23)17-6-11-7-22-15(19-11)24-9(3)21-22/h5,7-8H,4,6H2,1-3H3,(H,17,23)(H2,16,18,20)
• InChIKey: KTFNMFAABBVNQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-(2-methylpropyl)pyrimidine-4-carboxamide
• IUPAC传统名: 2-amino-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-(2-methylpropyl)pyrimidine-4-carboxamide
• 别名: 2-amino-6-isobutyl-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.9202
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6593832
• LogD (pH = 7.4): 1.6616876
• Log P: 1.661717
• 摩尔折射率: 113.422 cm^3
• 极化性: 33.8621 Å^3
• 极化表面积: 111.09 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: 1.92
• LOG S: -3.36
• 极化表面积: 111.09 Å^2
• 可自由旋转的化学键: 5