2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 391105
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCN(CC1)c1ncccc1C(=O)N)N
• InChI: InChI=1S/C19H27N7O/c1-3-4-6-14-13(2)23-19(21)24-18(14)26-11-9-25(10-12-26)17-15(16(20)27)7-5-8-22-17/h5,7-8H,3-4,6,9-12H2,1-2H3,(H2,20,27)(H2,21,23,24)
• InChIKey: GNHMTXNFGOBEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742853
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.64479333
• LogD (pH = 7.4): 2.0637045
• Log P: 2.5462596
• 摩尔折射率: 109.3301 cm^3
• 极化性: 39.190952 Å^3
• 极化表面积: 114.26 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: 2
• Log P: 2.28
• LOG S: -4.59
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 6