N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-cyclopentylpiperidine-3-carboxamide

• ChemBase编号: 355243
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(CC(C(=O)NCCc2nc(cc(n2)O)N)CCC1)C1CCCC1
• Canonical SMILES: Nc1nc(CCNC(=O)C2CCCN(C2)C2CCCC2)nc(c1)O
• InChI: InChI=1S/C17H27N5O2/c18-14-10-16(23)21-15(20-14)7-8-19-17(24)12-4-3-9-22(11-12)13-5-1-2-6-13/h10,12-13H,1-9,11H2,(H,19,24)(H3,18,20,21,23)
• InChIKey: SSKBGBVGZHKHPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-cyclopentylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-cyclopentylpiperidine-3-carboxamide
• 别名: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-1-cyclopentyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.192054
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8497823
• LogD (pH = 7.4): -0.95550793
• Log P: 1.7523307
• 摩尔折射率: 94.1434 cm^3
• 极化性: 35.51647 Å^3
• 极化表面积: 104.37 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: 5
• 质子供体: 3
• Log P: 0.46
• LOG S: -2.02
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 5