N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase ID: 579331
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: n1c2c(cnc1CNC(=O)CCc1c(ncs1)C)CCC2
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C15H18N4OS/c1-10-13(21-9-18-10)5-6-15(20)17-8-14-16-7-11-3-2-4-12(11)19-14/h7,9H,2-6,8H2,1H3,(H,17,20)
• InChIKey: INEXSDYPWDKSOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(4-methyl-1,3-thiazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.813071
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5562383
• LogD (pH = 7.4): 1.5566336
• Log P: 1.5566401
• Molar Refractivity: 81.6685 cm^3
• Polarizability: 30.910877 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.75
• LOG S: -2.05
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5