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

• ChemBase编号: 561607
• 分子式: C26H30N6O4
• 平均质量: 490.5542
• 单一同位素质量: 490.23285347
• SMILES: n1(c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cn1)C1CC1)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C26H30N6O4/c1-3-36-26(34)31-14-11-18(12-15-31)29-24(33)20-16-28-32(23(20)17-8-9-17)25-27-13-10-21(30-25)19-6-4-5-7-22(19)35-2/h4-7,10,13,16-18H,3,8-9,11-12,14-15H2,1-2H3,(H,29,33)
• InChIKey: OHGCOJLIDHIPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-1H-pyrazole-4-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{5-cyclopropyl-1-[4-(2-methoxyphenyl)pyrimidin-2-yl]pyrazole-4-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({5-cyclopropyl-1-[4-(2-methoxyphenyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.617184
• LogD (pH = 7.4): 2.6171906
• Log P: 2.617191
• 摩尔折射率: 134.6701 cm^3
• 极化性: 51.90224 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: 2.06
• LOG S: -7.41
• 极化表面积: 111.47 Å^2
• 可自由旋转的化学键: 5