2-(pyridin-3-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 767752
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: n1nccn1CCCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCCn1nncc1
• InChI: InChI=1S/C15H15N7O/c23-15(17-5-2-7-22-8-6-20-21-22)13-10-18-14(19-11-13)12-3-1-4-16-9-12/h1,3-4,6,8-11H,2,5,7H2,(H,17,23)
• InChIKey: FCKYVZDRBXMBBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(3-pyridinyl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.099087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12362325
• LogD (pH = 7.4): -0.11540127
• Log P: -0.115294404
• 摩尔折射率: 106.1664 cm^3
• 极化性: 31.827002 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.6
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6