4-[6-amino-2-(diethylamino)pyrimidin-4-yl]-1-cyclopentylpiperazin-2-one

• ChemBase编号: 663607
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1c(nc(cc1N1CC(=O)N(CC1)C1CCCC1)N)N(CC)CC
• Canonical SMILES: CCN(c1nc(cc(n1)N)N1CCN(C(=O)C1)C1CCCC1)CC
• InChI: InChI=1S/C17H28N6O/c1-3-21(4-2)17-19-14(18)11-15(20-17)22-9-10-23(16(24)12-22)13-7-5-6-8-13/h11,13H,3-10,12H2,1-2H3,(H2,18,19,20)
• InChIKey: YXZSTLYRKWZWKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-amino-2-(diethylamino)pyrimidin-4-yl]-1-cyclopentylpiperazin-2-one
• IUPAC传统名: 4-[6-amino-2-(diethylamino)pyrimidin-4-yl]-1-cyclopentylpiperazin-2-one
• 别名: 4-[6-amino-2-(diethylamino)pyrimidin-4-yl]-1-cyclopentylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.477762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1579926
• LogD (pH = 7.4): 2.2412202
• Log P: 2.319784
• 摩尔折射率: 98.4945 cm^3
• 极化性: 35.654972 Å^3
• 极化表面积: 78.59 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 5