2-[5-(methoxymethyl)-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase ID: 491840
• Molecular Formular: C24H30N6O2S
• Molecular Mass: 466.599
• Monoisotopic Mass: 466.21509523
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)COC)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1cccs1)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C24H30N6O2S/c1-32-17-21-19(23(31)29-13-8-18(9-14-29)28-11-3-2-4-12-28)16-26-30(21)24-25-10-7-20(27-24)22-6-5-15-33-22/h5-7,10,15-16,18H,2-4,8-9,11-14,17H2,1H3
• InChIKey: WBUFXPNHNVPQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(methoxymethyl)-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 2-[5-(methoxymethyl)-4-[4-(piperidin-1-yl)piperidine-1-carbonyl]pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine
• Synonyms: 1'-({5-(methoxymethyl)-1-[4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.7927757
• LogD (pH = 7.4): 0.48256811
• Log P: 2.5955062
• Molar Refractivity: 130.5936 cm^3
• Polarizability: 50.27066 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.07
• LOG S: -4.3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5