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

• ChemBase编号: 513629
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(cc(n1)O)N)CC1CCCCC1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC1CCCCC1)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C19H30N6O3/c20-15-11-18(27)24-16(23-15)6-7-21-17(26)10-14-19(28)22-8-9-25(14)12-13-4-2-1-3-5-13/h11,13-14H,1-10,12H2,(H,21,26)(H,22,28)(H3,20,23,24,27)
• InChIKey: NDNBLXSXCSQNNO-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-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-2-[1-(cyclohexylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-2-[1-(cyclohexylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.058099
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.2551198
• LogD (pH = 7.4): 0.46714327
• Log P: 0.97030383
• 摩尔折射率: 106.6111 cm^3
• 极化性: 40.441578 Å^3
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.36
• LOG S: -3.05
• 极化表面积: 133.47 Å^2
• 可自由旋转的化学键: 7