N4-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 368806
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(c(cnc1N)CC)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: CCc1cnc(nc1NCCCn1nccc1C1CC1)N
• InChI: InChI=1S/C15H22N6/c1-2-11-10-18-15(16)20-14(11)17-7-3-9-21-13(6-8-19-21)12-4-5-12/h6,8,10,12H,2-5,7,9H2,1H3,(H3,16,17,18,20)
• InChIKey: LWGHCDIABIUFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[3-(5-cyclopropylpyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.586084
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.57028395
• LogD (pH = 7.4): 1.6467141
• Log P: 1.8376925
• 摩尔折射率: 97.7191 cm^3
• 极化性: 30.98652 Å^3
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -3.55
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 7