1-[1-(pyrimidin-2-yl)piperidin-3-yl]-3-(1,2,3-thiadiazol-5-yl)urea

• ChemBase ID: 794492
• Molecular Formular: C12H15N7OS
• Molecular Mass: 305.3588
• Monoisotopic Mass: 305.10587914
• SMILES: c1(NC(=O)NC2CN(c3ncccn3)CCC2)snnc1
• Canonical SMILES: O=C(Nc1cnns1)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C12H15N7OS/c20-12(17-10-7-15-18-21-10)16-9-3-1-6-19(8-9)11-13-4-2-5-14-11/h2,4-5,7,9H,1,3,6,8H2,(H2,16,17,20)
• InChIKey: VPCKBTRJCNQMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(pyrimidin-2-yl)piperidin-3-yl]-3-(1,2,3-thiadiazol-5-yl)urea
• IUPAC Traditional name: 1-[1-(pyrimidin-2-yl)piperidin-3-yl]-3-(1,2,3-thiadiazol-5-yl)urea
• Synonyms: N-(1-pyrimidin-2-ylpiperidin-3-yl)-N'-1,2,3-thiadiazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5284195
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9842147
• LogD (pH = 7.4): 0.98333955
• Log P: 0.9864252
• Molar Refractivity: 80.2914 cm^3
• Polarizability: 28.995543 Å^3
• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.07
• LOG S: -2.34
• Polar Surface Area: 95.93 Å^2
• Rotatable Bonds: 3