N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-(morpholin-4-yl)pyrimidin-4-amine

• ChemBase编号: 379759
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(cc(ncn1)N(CCCc1cn(nc1)C)C)N1CCOCC1
• Canonical SMILES: Cn1ncc(c1)CCCN(c1ncnc(c1)N1CCOCC1)C
• InChI: InChI=1S/C16H24N6O/c1-20(5-3-4-14-11-19-21(2)12-14)15-10-16(18-13-17-15)22-6-8-23-9-7-22/h10-13H,3-9H2,1-2H3
• InChIKey: SOKGJTKSNHLYDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]-6-(morpholin-4-yl)pyrimidin-4-amine
• 别名: N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-morpholin-4-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.80686766
• LogD (pH = 7.4): 2.004319
• Log P: 2.121801
• 摩尔折射率: 104.153 cm^3
• 极化性: 33.605858 Å^3
• 极化表面积: 59.31 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.8
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 6