1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol

• ChemBase编号: 690095
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(cc(o1)CN(c1cc(N2CCC(CC2)O)ncn1)C)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-24(13-17-11-18(23-27-17)15-5-3-2-4-6-15)19-12-20(22-14-21-19)25-9-7-16(26)8-10-25/h2-6,11-12,14,16,26H,7-10,13H2,1H3
• InChIKey: QXFQRARBUMGSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(6-{methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}pyrimidin-4-yl)piperidin-4-ol
• 别名: 1-(6-{methyl[(3-phenyl-5-isoxazolyl)methyl]amino}-4-pyrimidinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.516427
• LogD (pH = 7.4): 2.70241
• Log P: 2.8148932
• 摩尔折射率: 106.6271 cm^3
• 极化性: 40.1138 Å^3
• 极化表面积: 78.52 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.63
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5