4-(pyridin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 722560
• 分子式: C16H13N7
• 平均质量: 303.32132
• 单一同位素质量: 303.12324345
• SMILES: n12c(nnc1cccc2)CNc1nc(c2cnccc2)ccn1
• Canonical SMILES: c1ccc(cn1)c1ccnc(n1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C16H13N7/c1-2-9-23-14(5-1)21-22-15(23)11-19-16-18-8-6-13(20-16)12-4-3-7-17-10-12/h1-10H,11H2,(H,18,19,20)
• InChIKey: LUQVHROTOVUSHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• 别名: 4-(3-pyridinyl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.398392
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6140479
• LogD (pH = 7.4): 0.6398555
• Log P: 0.64019436
• 摩尔折射率: 89.5036 cm^3
• 极化性: 33.244625 Å^3
• 极化表面积: 80.89 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: 5
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.57
• 极化表面积: 80.89 Å^2
• 可自由旋转的化学键: 4