N3-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 789870
• 分子式: C16H20N8
• 平均质量: 324.3836
• 单一同位素质量: 324.18109268
• SMILES: c1(c2nc(ncc2C)NCCCNc2cnccc2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)NCCCNc1cccnc1
• InChI: InChI=1S/C16H20N8/c1-12-9-20-16(23-14(12)15-21-11-22-24(15)2)19-8-4-7-18-13-5-3-6-17-10-13/h3,5-6,9-11,18H,4,7-8H2,1-2H3,(H,19,20,23)
• InChIKey: UBFFCUDPDLSHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: N-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]-N'-3-pyridinyl-1,3-propanediamine

理论计算性质

JChem

• Acid pKa: 16.197428
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.673861
• LogD (pH = 7.4): 0.97707427
• Log P: 0.9834683
• 摩尔折射率: 117.7017 cm^3
• 极化性: 34.775394 Å^3
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.33
• 极化表面积: 93.44 Å^2
• 可自由旋转的化学键: 7