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

• ChemBase ID: 421397
• Molecular Formular: C24H28N6O4
• Molecular Mass: 464.51692
• Monoisotopic Mass: 464.21720341
• SMILES: n1(c(c(C(=O)NC2CCN(C(=O)OCC)CC2)cn1)C)c1nc(c2c(OC)cccc2)ccn1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1OC
• InChI: InChI=1S/C24H28N6O4/c1-4-34-24(32)29-13-10-17(11-14-29)27-22(31)19-15-26-30(16(19)2)23-25-12-9-20(28-23)18-7-5-6-8-21(18)33-3/h5-9,12,15,17H,4,10-11,13-14H2,1-3H3,(H,27,31)
• InChIKey: IOVKQSFSXIODCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-amido}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[4-(2-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-amido}piperidine-1-carboxylate
• Synonyms: ethyl 4-[({1-[4-(2-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696214
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1934125
• LogD (pH = 7.4): 2.1934214
• Log P: 2.1934216
• Molar Refractivity: 127.4767 cm^3
• Polarizability: 48.950706 Å^3
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 1.91
• LOG S: -6.69
• Polar Surface Area: 111.47 Å^2
• Rotatable Bonds: 4