4-(pyridin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 612236
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: n12c(nnc1CCCC2)CNc1nc(c2ncccc2)ccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H17N7/c1-3-8-17-12(5-1)13-7-9-18-16(20-13)19-11-15-22-21-14-6-2-4-10-23(14)15/h1,3,5,7-9H,2,4,6,10-11H2,(H,18,19,20)
• InChIKey: GSLUNIYDEFUFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}pyrimidin-2-amine
• 别名: 4-(2-pyridinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.322228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1370704
• LogD (pH = 7.4): 1.1395513
• Log P: 1.1395835
• 摩尔折射率: 89.0417 cm^3
• 极化性: 33.582943 Å^3
• 极化表面积: 81.41 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: 0.64
• LOG S: -2.83
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4