6-(morpholin-4-yl)-N4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 559969
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(cc(nc1N)NCc1cc(n2nccc2)ccc1)N1CCOCC1
• Canonical SMILES: Nc1nc(NCc2cccc(c2)n2cccn2)cc(n1)N1CCOCC1
• InChI: InChI=1S/C18H21N7O/c19-18-22-16(12-17(23-18)24-7-9-26-10-8-24)20-13-14-3-1-4-15(11-14)25-6-2-5-21-25/h1-6,11-12H,7-10,13H2,(H3,19,20,22,23)
• InChIKey: PXXJGJXCKBRPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(morpholin-4-yl)-N4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-(morpholin-4-yl)-N4-{[3-(pyrazol-1-yl)phenyl]methyl}pyrimidine-2,4-diamine
• 别名: 6-morpholin-4-yl-N~4~-[3-(1H-pyrazol-1-yl)benzyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.041645
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.9166607
• LogD (pH = 7.4): 2.133587
• Log P: 2.2611237
• 摩尔折射率: 104.6669 cm^3
• 极化性: 37.788914 Å^3
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.94
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5