6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 865913
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(C(=O)NCC2CN(c3ncccn3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H19N5O2/c22-14-5-4-13(10-19-14)15(23)20-9-12-3-1-8-21(11-12)16-17-6-2-7-18-16/h2,4-7,10,12H,1,3,8-9,11H2,(H,19,22)(H,20,23)
• InChIKey: UZTNQNQUTNMLJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyridine-3-carboxamide
• 别名: 6-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.588093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.041768733
• LogD (pH = 7.4): 0.04373103
• Log P: 0.0440087
• 摩尔折射率: 88.0425 cm^3
• 极化性: 32.283653 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.63
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4