ethyl 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-amido}piperidine-1-carboxylate

• ChemBase编号: 842570
• 分子式: C24H30N6O4S
• 平均质量: 498.5978
• 单一同位素质量: 498.20492447
• SMILES: n1(c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cn1)COC)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cc(sc1C)C)C(=O)NC1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C24H30N6O4S/c1-5-34-24(32)29-10-7-17(8-11-29)27-22(31)19-13-26-30(21(19)14-33-4)23-25-9-6-20(28-23)18-12-15(2)35-16(18)3/h6,9,12-13,17H,5,7-8,10-11,14H2,1-4H3,(H,27,31)
• InChIKey: KWCXVDHBVLTRTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-amido}piperidine-1-carboxylate
• 别名: ethyl 4-({[1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.149421
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0194714
• LogD (pH = 7.4): 3.0194724
• Log P: 3.019473
• 摩尔折射率: 134.5268 cm^3
• 极化性: 51.250996 Å^3
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.32
• LOG S: -7.21
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5