2-(pyridin-3-yl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 782870
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: c1(ncc(C(=O)NCCCn2cnnc2)cn1)c1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NCCCn1cnnc1
• InChI: InChI=1S/C15H15N7O/c23-15(17-5-2-6-22-10-20-21-11-22)13-8-18-14(19-9-13)12-3-1-4-16-7-12/h1,3-4,7-11H,2,5-6H2,(H,17,23)
• InChIKey: NRDMIHXRMQGKIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-(pyridin-3-yl)-N-[3-(1,2,4-triazol-4-yl)propyl]pyrimidine-5-carboxamide
• 别名: 2-(3-pyridinyl)-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.099101
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0250065
• LogD (pH = 7.4): -1.0165184
• Log P: -1.0164082
• 摩尔折射率: 96.9737 cm^3
• 极化性: 31.830997 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: -0.67
• LOG S: -2.19
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6