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

• ChemBase编号: 651626
• 分子式: C15H21N9
• 平均质量: 327.38754
• 单一同位素质量: 327.19199172
• SMILES: c1(c(nn(c1)CCC)C)c1nc(ncc1)NCCCc1nnn[nH]1
• Canonical SMILES: CCCn1nc(c(c1)c1ccnc(n1)NCCCc1nnn[nH]1)C
• InChI: InChI=1S/C15H21N9/c1-3-9-24-10-12(11(2)21-24)13-6-8-17-15(18-13)16-7-4-5-14-19-22-23-20-14/h6,8,10H,3-5,7,9H2,1-2H3,(H,16,17,18)(H,19,20,22,23)
• InChIKey: YZDVDOWMCAGPGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0707626
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.71125746
• LogD (pH = 7.4): -0.28578183
• Log P: 1.1498779
• 摩尔折射率: 106.0484 cm^3
• 极化性: 34.760864 Å^3
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.39
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 8