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

• ChemBase编号: 700844
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(cc(ncn1)NCc1c(n2nccc2)cccc1)N1CCOCC1
• Canonical SMILES: O1CCN(CC1)c1ncnc(c1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-2-5-16(24-7-3-6-22-24)15(4-1)13-19-17-12-18(21-14-20-17)23-8-10-25-11-9-23/h1-7,12,14H,8-11,13H2,(H,19,20,21)
• InChIKey: XALHILJIBXQHAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.884026
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0371839
• LogD (pH = 7.4): 2.2736003
• Log P: 2.4112637
• 摩尔折射率: 100.0205 cm^3
• 极化性: 36.647312 Å^3
• 极化表面积: 68.1 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: 2.56
• LOG S: -3.84
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5