2-methyl-4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-2-ol

• ChemBase编号: 692905
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(c2ncccn2)CC(NCc2ccc(C#CC(O)(C)C)cc2)CCC1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CNC1CCCN(C1)c1ncccn1)(O)C
• InChI: InChI=1S/C21H26N4O/c1-21(2,26)11-10-17-6-8-18(9-7-17)15-24-19-5-3-14-25(16-19)20-22-12-4-13-23-20/h4,6-9,12-13,19,24,26H,3,5,14-16H2,1-2H3
• InChIKey: YZLOJLADFIVPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-2-ol
• IUPAC传统名: 2-methyl-4-[4-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)phenyl]but-3-yn-2-ol
• 别名: 2-methyl-4-[4-({[1-(2-pyrimidinyl)-3-piperidinyl]amino}methyl)phenyl]-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715991
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.071408466
• LogD (pH = 7.4): 1.1744109
• Log P: 3.0658455
• 摩尔折射率: 103.1499 cm^3
• 极化性: 39.84082 Å^3
• 极化表面积: 61.28 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: 2
• Log P: 2.14
• LOG S: -5.14
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6