5-ethyl-6-methyl-N4-[3-(3-methyl-1H-pyrazol-1-yl)propyl]pyrimidine-2,4-diamine

• ChemBase编号: 430154
• 分子式: C14H22N6
• 平均质量: 274.36468
• 单一同位素质量: 274.19059473
• SMILES: n1c(c(c(nc1N)C)CC)NCCCn1nc(cc1)C
• Canonical SMILES: CCc1c(NCCCn2ccc(n2)C)nc(nc1C)N
• InChI: InChI=1S/C14H22N6/c1-4-12-11(3)17-14(15)18-13(12)16-7-5-8-20-9-6-10(2)19-20/h6,9H,4-5,7-8H2,1-3H3,(H3,15,16,17,18)
• InChIKey: DKAYMHGGZOVYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[3-(3-methyl-1H-pyrazol-1-yl)propyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[3-(3-methylpyrazol-1-yl)propyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-[3-(3-methyl-1H-pyrazol-1-yl)propyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.767017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32699692
• LogD (pH = 7.4): 0.8963221
• Log P: 1.4771023
• 摩尔折射率: 94.559 cm^3
• 极化性: 29.79475 Å^3
• 极化表面积: 81.65 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: 2
• Log P: 2.85
• LOG S: -3.25
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6