N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 775442
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1[nH]c2c(c1CNc1nc(ncc1CC)C)CCC2
• Canonical SMILES: CCc1cnc(nc1NCc1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C14H19N5/c1-3-10-7-15-9(2)17-14(10)16-8-13-11-5-4-6-12(11)18-19-13/h7H,3-6,8H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: GRTCCZYRHRCIIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5-ethyl-2-methylpyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.416471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8214252
• LogD (pH = 7.4): 2.5060232
• Log P: 2.5289547
• 摩尔折射率: 78.1867 cm^3
• 极化性: 27.925915 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.13
• LOG S: -2.89
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 4