methyl 4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

• ChemBase编号: 465884
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: c1(nc(nc(c1CCCC)C)N)N1CCN(C(=O)OC)CC1
• Canonical SMILES: CCCCc1c(C)nc(nc1N1CCN(CC1)C(=O)OC)N
• InChI: InChI=1S/C15H25N5O2/c1-4-5-6-12-11(2)17-14(16)18-13(12)19-7-9-20(10-8-19)15(21)22-3/h4-10H2,1-3H3,(H2,16,17,18)
• InChIKey: NITSMUIWQQZGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
• IUPAC传统名: methyl 4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
• 别名: methyl 4-(2-amino-5-butyl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 17.719059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5150773
• LogD (pH = 7.4): 1.7935188
• Log P: 2.2738996
• 摩尔折射率: 87.4914 cm^3
• 极化性: 32.12147 Å^3
• 极化表面积: 84.58 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: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.61
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 5