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

• ChemBase编号: 489554
• 分子式: C14H21N7O
• 平均质量: 303.36284
• 单一同位素质量: 303.18075833
• SMILES: n1c(cc(nc1N)N(CCn1nccc1)C)N1CCOCC1
• Canonical SMILES: Nc1nc(cc(n1)N1CCOCC1)N(CCn1cccn1)C
• InChI: InChI=1S/C14H21N7O/c1-19(5-6-21-4-2-3-16-21)12-11-13(18-14(15)17-12)20-7-9-22-10-8-20/h2-4,11H,5-10H2,1H3,(H2,15,17,18)
• InChIKey: PVOMRAGNIDRKLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.026114
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.043930605
• LogD (pH = 7.4): 1.2106558
• Log P: 1.3156788
• 摩尔折射率: 98.9198 cm^3
• 极化性: 31.165205 Å^3
• 极化表面积: 85.33 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: 1
• Log P: 1.35
• LOG S: -2.57
• 极化表面积: 85.33 Å^2
• 可自由旋转的化学键: 5