4-(pyridin-2-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 553710
• 分子式: C17H14N8
• 平均质量: 330.34666
• 单一同位素质量: 330.13414249
• SMILES: n1c(n[nH]c1CNc1nc(c2ncccc2)ccn1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c(n1)CNc1nccc(n1)c1ccccn1
• InChI: InChI=1S/C17H14N8/c1-2-7-19-13(3-1)14-6-10-20-17(22-14)21-11-15-23-16(25-24-15)12-4-8-18-9-5-12/h1-10H,11H2,(H,20,21,22)(H,23,24,25)
• InChIKey: QYZMKLINALTUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-2-yl)-N-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}pyrimidin-2-amine
• 别名: 4-(2-pyridinyl)-N-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]methyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 7.763688
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.0532358
• LogD (pH = 7.4): 1.9078397
• Log P: 2.058826
• 摩尔折射率: 105.1527 cm^3
• 极化性: 36.480656 Å^3
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -3.12
• 极化表面积: 105.16 Å^2
• 可自由旋转的化学键: 5