(1S,3R)-3-amino-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)cyclopentane-1-carboxamide

• ChemBase ID: 602846
• Molecular Formular: C14H22N4OS
• Molecular Mass: 294.41568
• Monoisotopic Mass: 294.15143234
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C14H22N4OS/c15-11-3-2-10(8-11)13(19)16-6-4-12-9-20-14-17-5-1-7-18(12)14/h9-11H,1-8,15H2,(H,16,19)/t10-,11+/m0/s1
• InChIKey: PMOXOLKKZQGNKI-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.7744255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.8395405
• LogD (pH = 7.4): -3.1841028
• Log P: -0.44765496
• Molar Refractivity: 83.3341 cm^3
• Polarizability: 31.779533 Å^3
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.6
• LOG S: -2.15
• Polar Surface Area: 70.72 Å^2
• Rotatable Bonds: 4