1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N-(3-hydroxypropyl)piperidine-3-carboxamide

• ChemBase编号: 615146
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nc(nc(c1C)CC)N)N1CC(C(=O)NCCCO)CCC1
• Canonical SMILES: OCCCNC(=O)C1CCCN(C1)c1nc(N)nc(c1C)CC
• InChI: InChI=1S/C16H27N5O2/c1-3-13-11(2)14(20-16(17)19-13)21-8-4-6-12(10-21)15(23)18-7-5-9-22/h12,22H,3-10H2,1-2H3,(H,18,23)(H2,17,19,20)
• InChIKey: ISPUTZZYYFRDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N-(3-hydroxypropyl)piperidine-3-carboxamide
• 别名: 1-(2-amino-6-ethyl-5-methylpyrimidin-4-yl)-N-(3-hydroxypropyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.381837
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7574478
• LogD (pH = 7.4): 0.54893667
• Log P: 0.9630336
• 摩尔折射率: 92.4749 cm^3
• 极化性: 33.885635 Å^3
• 极化表面积: 104.37 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: 4
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.33
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 6