6-ethyl-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 483229
• 分子式: C14H21N5
• 平均质量: 259.35004
• 单一同位素质量: 259.1796957
• SMILES: n1c(cc([nH]1)CCC)CN(c1cc(ncn1)CC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(c1ncnc(c1)CC)C
• InChI: InChI=1S/C14H21N5/c1-4-6-12-7-13(18-17-12)9-19(3)14-8-11(5-2)15-10-16-14/h7-8,10H,4-6,9H2,1-3H3,(H,17,18)
• InChIKey: MWTPEZFRDGPEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-amine
• 别名: 6-ethyl-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.400532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4119697
• LogD (pH = 7.4): 2.8509302
• Log P: 2.8609242
• 摩尔折射率: 78.7353 cm^3
• 极化性: 28.80481 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.72
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6