1-cyclopentyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 463269
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(CC(C(=O)NCc2nc(nc(c2)O)C)CCC1)C1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCCC1)NCc1cc(O)nc(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-12-19-14(9-16(22)20-12)10-18-17(23)13-5-4-8-21(11-13)15-6-2-3-7-15/h9,13,15H,2-8,10-11H2,1H3,(H,18,23)(H,19,20,22)
• InChIKey: MKIINQZOQBAGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.083814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6783816
• LogD (pH = 7.4): -0.72709674
• Log P: 1.916616
• 摩尔折射率: 89.0216 cm^3
• 极化性: 34.293552 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.18
• LOG S: -2.68
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4