1-(piperidin-3-ylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 717257
• Molecular Formular: C17H25N7OS
• Molecular Mass: 375.4917
• Monoisotopic Mass: 375.18412946
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C17H25N7OS/c25-16(15-11-23(22-21-15)10-13-3-1-5-18-9-13)19-7-4-14-12-26-17-20-6-2-8-24(14)17/h11-13,18H,1-10H2,(H,19,25)
• InChIKey: ZPFCJPRKVJFVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(piperidin-3-ylmethyl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744394
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.788436
• LogD (pH = 7.4): -3.0655558
• Log P: -0.33878103
• Molar Refractivity: 115.8404 cm^3
• Polarizability: 38.891705 Å^3
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.53
• Polar Surface Area: 87.44 Å^2
• Rotatable Bonds: 6