4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 590631
• 分子式: C13H13N7
• 平均质量: 267.28922
• 单一同位素质量: 267.12324345
• SMILES: c1(ncnn1C)c1nc(ncc1)NCc1ncccc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCc1ccccn1
• InChI: InChI=1S/C13H13N7/c1-20-12(17-9-18-20)11-5-7-15-13(19-11)16-8-10-4-2-3-6-14-10/h2-7,9H,8H2,1H3,(H,15,16,19)
• InChIKey: DMDQNPPTWSNFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-(pyridin-2-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.718749
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9397892
• LogD (pH = 7.4): 0.941511
• Log P: 0.94153315
• 摩尔折射率: 97.6027 cm^3
• 极化性: 28.184647 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: 0.45
• LOG S: -0.24
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 4