3-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase编号: 334468
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(N2CCC(NCC(Cc3cscc3)CO)CC2)nc(cc(n1)C)C
• Canonical SMILES: OCC(Cc1cscc1)CNC1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H28N4OS/c1-14-9-15(2)22-19(21-14)23-6-3-18(4-7-23)20-11-17(12-24)10-16-5-8-25-13-16/h5,8-9,13,17-18,20,24H,3-4,6-7,10-12H2,1-2H3
• InChIKey: SMYBTOXGYXRCMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC传统名: 3-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-2-(thiophen-3-ylmethyl)propan-1-ol
• 别名: 3-{[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]amino}-2-(3-thienylmethyl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.420767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3804615
• LogD (pH = 7.4): -0.4970539
• Log P: 1.9510597
• 摩尔折射率: 103.8122 cm^3
• 极化性: 39.359135 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.04
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7