6-methyl-2-(morpholin-4-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 755864
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nc(cc(n1)C)NCc1cn(nc1)CCC)N1CCOCC1
• Canonical SMILES: CCCn1ncc(c1)CNc1cc(C)nc(n1)N1CCOCC1
• InChI: InChI=1S/C16H24N6O/c1-3-4-22-12-14(11-18-22)10-17-15-9-13(2)19-16(20-15)21-5-7-23-8-6-21/h9,11-12H,3-8,10H2,1-2H3,(H,17,19,20)
• InChIKey: NLYZXWNEGNWMOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(morpholin-4-yl)-N-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(morpholin-4-yl)-N-[(1-propylpyrazol-4-yl)methyl]pyrimidin-4-amine
• 别名: 6-methyl-2-morpholin-4-yl-N-[(1-propyl-1H-pyrazol-4-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.290306
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10302949
• LogD (pH = 7.4): 1.3932488
• Log P: 1.8483342
• 摩尔折射率: 104.0588 cm^3
• 极化性: 33.60651 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 2.18
• LOG S: -3.37
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 6