6-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol

• ChemBase编号: 439916
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: s1c(ccc1CN1CCC(c2nc(nc(c2)O)C)CC1)C1CCCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1ccc(s1)C1CCCC1
• InChI: InChI=1S/C20H27N3OS/c1-14-21-18(12-20(24)22-14)15-8-10-23(11-9-15)13-17-6-7-19(25-17)16-4-2-3-5-16/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,21,22,24)
• InChIKey: TYJMXYZGLVBMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-{1-[(5-cyclopentylthiophen-2-yl)methyl]piperidin-4-yl}-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(5-cyclopentyl-2-thienyl)methyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.696721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8678437
• LogD (pH = 7.4): 3.6142592
• Log P: 4.9351163
• 摩尔折射率: 102.9131 cm^3
• 极化性: 39.319813 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.86
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4