3-[5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol

• ChemBase编号: 723983
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: N1(c2ncccn2)CC(NCc2scc(C#CCO)c2)CCC1
• Canonical SMILES: OCC#Cc1csc(c1)CNC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H20N4OS/c22-9-2-4-14-10-16(23-13-14)11-20-15-5-1-8-21(12-15)17-18-6-3-7-19-17/h3,6-7,10,13,15,20,22H,1,5,8-9,11-12H2
• InChIKey: QHXRGCHWIDOWHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• IUPAC传统名: 3-[5-({[1-(pyrimidin-2-yl)piperidin-3-yl]amino}methyl)thiophen-3-yl]prop-2-yn-1-ol
• 别名: 3-[5-({[1-(2-pyrimidinyl)-3-piperidinyl]amino}methyl)-3-thienyl]-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091501
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.72033095
• LogD (pH = 7.4): 0.8012631
• Log P: 2.2815752
• 摩尔折射率: 90.9828 cm^3
• 极化性: 34.81052 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: 1.08
• LOG S: -4.05
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 6