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

• ChemBase编号: 787094
• 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)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C)CC
• InChI: InChI=1S/C25H32N6O2S/c1-6-29(7-2)23(32)19-9-8-12-30(15-19)24(33)21-14-27-31(17(21)4)25-26-11-10-22(28-25)20-13-16(3)34-18(20)5/h10-11,13-14,19H,6-9,12,15H2,1-5H3
• InChIKey: HBFYMZOVTZJXQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-N,N-diethyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.000167
• LogD (pH = 7.4): 4.0001764
• Log P: 4.0001764
• 摩尔折射率: 136.3748 cm^3
• 极化性: 51.590576 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.5
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4