N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 452939
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c1(c2nc(ncc2C)NCCCn2nnc3c2cccc3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCCCn2nnc3c2cccc3)ncc1C
• InChI: InChI=1S/C18H20N8/c1-13-10-20-18(22-17(13)14-11-21-25(2)12-14)19-8-5-9-26-16-7-4-3-6-15(16)23-24-26/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H,19,20,22)
• InChIKey: YOXFDCNAERRFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.398209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4874413
• LogD (pH = 7.4): 2.4890294
• Log P: 2.4890497
• 摩尔折射率: 123.7414 cm^3
• 极化性: 39.45912 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.86
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6