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

• ChemBase编号: 403043
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2[nH]c(=O)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H19N5O2/c22-14-6-1-5-13(20-14)15(23)19-10-12-4-2-9-21(11-12)16-17-7-3-8-18-16/h1,3,5-8,12H,2,4,9-11H2,(H,19,23)(H,20,22)
• InChIKey: WYGAEXBUNROONS-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-2-carboxamide
• IUPAC传统名: 6-oxo-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}-1H-pyridine-2-carboxamide
• 别名: 6-oxo-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.576386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23431234
• LogD (pH = 7.4): 0.23399901
• Log P: 0.23658133
• 摩尔折射率: 89.3486 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