2-methyl-6-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 861406
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: s1c(ccc1CN1CC(c2nc(nc(c2)O)C)CCC1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C21H23N3OS/c1-15-22-19(12-21(25)23-15)17-8-5-11-24(13-17)14-18-9-10-20(26-18)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3,(H,22,23,25)
• InChIKey: XFTPWBDUPNIKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(5-phenyl-2-thienyl)methyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.676766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7135504
• LogD (pH = 7.4): 3.4288862
• Log P: 4.8685226
• 摩尔折射率: 106.2277 cm^3
• 极化性: 41.8905 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.23
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4