4-(2-amino-5-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 651124
• 分子式: C12H20N6O
• 平均质量: 264.3268
• 单一同位素质量: 264.16985929
• SMILES: n1c(N2CCN(C(=O)N(C)C)CC2)c(cnc1N)C
• Canonical SMILES: CN(C(=O)N1CCN(CC1)c1nc(N)ncc1C)C
• InChI: InChI=1S/C12H20N6O/c1-9-8-14-11(13)15-10(9)17-4-6-18(7-5-17)12(19)16(2)3/h8H,4-7H2,1-3H3,(H2,13,14,15)
• InChIKey: HPRZQESXZNHENO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-5-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-(2-amino-5-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-(2-amino-5-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 17.621296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9273581
• LogD (pH = 7.4): 0.14253443
• Log P: 0.30333883
• 摩尔折射率: 75.9434 cm^3
• 极化性: 27.126823 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.22
• LOG S: -2.4
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 1