1-(1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 816771
• 分子式: C25H32N6O2S
• 平均质量: 480.62558
• 单一同位素质量: 480.23074529
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C25H32N6O2S/c1-16-14-21(18(3)34-16)23-4-9-26-25(28-23)31-17(2)22(15-27-31)24(33)30-10-5-19(6-11-30)29-12-7-20(32)8-13-29/h4,9,14-15,19-20,32H,5-8,10-13H2,1-3H3
• InChIKey: YEEXSWPSEVHFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• 别名: 1'-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43899822
• LogD (pH = 7.4): 1.1543556
• Log P: 2.7619987
• 摩尔折射率: 136.2095 cm^3
• 极化性: 51.797287 Å^3
• 极化表面积: 87.38 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: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -5.62
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4