4-cyclobutyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 569072
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(nc(cc(n1)C)C1CCC1)NCCn1nccc1
• Canonical SMILES: Cc1nc(NCCn2cccn2)nc(c1)C1CCC1
• InChI: InChI=1S/C14H19N5/c1-11-10-13(12-4-2-5-12)18-14(17-11)15-7-9-19-8-3-6-16-19/h3,6,8,10,12H,2,4-5,7,9H2,1H3,(H,15,17,18)
• InChIKey: AUZRUWFVNBKCFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-6-methyl-N-[2-(pyrazol-1-yl)ethyl]pyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.298376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8317523
• LogD (pH = 7.4): 1.9167838
• Log P: 1.9179858
• 摩尔折射率: 87.0377 cm^3
• 极化性: 28.00631 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.07
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5