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

• ChemBase编号: 841557
• 分子式: C25H30N6O3S
• 平均质量: 494.6091
• 单一同位素质量: 494.21000985
• SMILES: n1(c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cn1)C1CC1)c1nc(c2c(sc(c2)C)C)ccn1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C25H30N6O3S/c1-4-34-25(33)30-11-8-18(9-12-30)28-23(32)20-14-27-31(22(20)17-5-6-17)24-26-10-7-21(29-24)19-13-15(2)35-16(19)3/h7,10,13-14,17-18H,4-6,8-9,11-12H2,1-3H3,(H,28,32)
• InChIKey: VIDJZVZIPKLSBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.597377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.847019
• LogD (pH = 7.4): 3.8470254
• Log P: 3.8470259
• 摩尔折射率: 135.4253 cm^3
• 极化性: 51.57628 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.19
• LOG S: -8.46
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5