5-ethyl-6-methyl-N4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 409667
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(c(c(nc1N)C)CC)NCC1(CC1)Cn1nccc1
• Canonical SMILES: CCc1c(NCC2(CC2)Cn2cccn2)nc(nc1C)N
• InChI: InChI=1S/C15H22N6/c1-3-12-11(2)19-14(16)20-13(12)17-9-15(5-6-15)10-21-8-4-7-18-21/h4,7-8H,3,5-6,9-10H2,1-2H3,(H3,16,17,19,20)
• InChIKey: ULLGGISGZNCYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.766281
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.051849786
• LogD (pH = 7.4): 1.2764134
• Log P: 1.8536813
• 摩尔折射率: 96.9246 cm^3
• 极化性: 30.988514 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: 2.62
• LOG S: -3.52
• 极化表面积: 81.65 Å^2
• 可自由旋转的化学键: 6