2-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 771216
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cscc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C15H19N3OS/c1-11-16-14(7-15(19)17-11)13-3-2-5-18(9-13)8-12-4-6-20-10-12/h4,6-7,10,13H,2-3,5,8-9H2,1H3,(H,16,17,19)
• InChIKey: KJGWLHNGRXQEJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(3-thienylmethyl)-3-piperidinyl]-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.673444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40545368
• LogD (pH = 7.4): 2.1969938
• Log P: 3.1358418
• 摩尔折射率: 81.5233 cm^3
• 极化性: 30.923334 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -1.05
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3