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

• ChemBase编号: 473150
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c(n(nc1)CCC)C)c1nc(ncc1)NCc1cn(nc1)C
• Canonical SMILES: CCCn1ncc(c1C)c1ccnc(n1)NCc1cnn(c1)C
• InChI: InChI=1S/C16H21N7/c1-4-7-23-12(2)14(10-20-23)15-5-6-17-16(21-15)18-8-13-9-19-22(3)11-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,17,18,21)
• InChIKey: ZLMZFQDQBRLVSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.415757
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8908038
• LogD (pH = 7.4): 1.8934267
• Log P: 1.8934602
• 摩尔折射率: 114.468 cm^3
• 极化性: 34.64934 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.76
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6