N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide

• ChemBase编号: 337885
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)O)N)C1CCCC1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1CCCC1)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C17H26N6O3/c18-13-10-16(25)22-14(21-13)5-6-19-15(24)9-12-17(26)20-7-8-23(12)11-3-1-2-4-11/h10-12H,1-9H2,(H,19,24)(H,20,26)(H3,18,21,22,25)
• InChIKey: KCRQJLLQUFSPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-(1-cyclopentyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-(1-cyclopentyl-3-oxo-2-piperazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.056105
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.8080938
• LogD (pH = 7.4): -0.1485508
• Log P: 0.23238917
• 摩尔折射率: 97.2793 cm^3
• 极化性: 36.777557 Å^3
• 极化表面积: 133.47 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: 6
• 质子供体: 4
• Log P: -1.45
• LOG S: -1.91
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 6