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

• ChemBase编号: 596671
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(sc(cc1)CN1CC(c2nc(nc(c2)O)C)CCC1)c1n[nH]cc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H21N5OS/c1-12-20-16(9-18(24)21-12)13-3-2-8-23(10-13)11-14-4-5-17(25-14)15-6-7-19-22-15/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,19,22)(H,20,21,24)
• InChIKey: GQBWOPUXPGFKEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.665971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6334567
• LogD (pH = 7.4): 2.409904
• Log P: 3.5627759
• 摩尔折射率: 99.5431 cm^3
• 极化性: 38.694584 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -1.66
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 4