1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]azonane

• ChemBase编号: 689134
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c2nc(ncc2C)N2CCCCCCCC2)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCCCCCCC1
• InChI: InChI=1S/C16H24N6/c1-13-11-17-16(20-14(13)15-18-12-19-21(15)2)22-9-7-5-3-4-6-8-10-22/h11-12H,3-10H2,1-2H3
• InChIKey: CCXRCTRVSAFQEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]azonane
• IUPAC传统名: 1-[5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidin-2-yl]azonane
• 别名: 1-[5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)-2-pyrimidinyl]azonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6857553
• LogD (pH = 7.4): 3.6860166
• Log P: 3.68602
• 摩尔折射率: 110.8902 cm^3
• 极化性: 33.412853 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.66
• LOG S: -4.51
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2