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

• ChemBase编号: 760782
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1(C(C(=O)NCc2cc(N3CCOCC3)ncn2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C16H22N6O2/c1-2-14(22-5-3-4-20-22)16(23)17-11-13-10-15(19-12-18-13)21-6-8-24-9-7-21/h3-5,10,12,14H,2,6-9,11H2,1H3,(H,17,23)
• InChIKey: YAJAEDKQJXJUCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.983842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7284596
• LogD (pH = 7.4): 0.7532187
• Log P: 0.75354487
• 摩尔折射率: 101.3541 cm^3
• 极化性: 33.86203 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.24
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6