4-(pyridin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 773204
• 分子式: C15H15N7
• 平均质量: 293.3265
• 单一同位素质量: 293.13889352
• SMILES: n12c(nnc1CCC2)CNc1nc(c2ncccc2)ccn1
• Canonical SMILES: c1ccc(nc1)c1ccnc(n1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H15N7/c1-2-7-16-11(4-1)12-6-8-17-15(19-12)18-10-14-21-20-13-5-3-9-22(13)14/h1-2,4,6-8H,3,5,9-10H2,(H,17,18,19)
• InChIKey: NQSDLAUEKDIWRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrimidin-2-amine
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(2-pyridinyl)-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): 0.6925104
• LogD (pH = 7.4): 0.69498277
• Log P: 0.69501483
• 摩尔折射率: 84.4407 cm^3
• 极化性: 31.741207 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: 0.07
• LOG S: -2.3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4