N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 784509
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1c2c(cnc1CNC(=O)c1cc(Cn3nccc3)ccc1)CCC2
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1ncc2c(n1)CCC2
• InChI: InChI=1S/C19H19N5O/c25-19(21-12-18-20-11-16-6-2-7-17(16)23-18)15-5-1-4-14(10-15)13-24-9-3-8-22-24/h1,3-5,8-11H,2,6-7,12-13H2,(H,21,25)
• InChIKey: PVDBVXVLODECNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.64212
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1996984
• LogD (pH = 7.4): 2.1998422
• Log P: 2.199844
• Molar Refractivity: 106.7941 cm^3
• Polarizability: 35.60819 Å^3
• Polar Surface Area: 72.7 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: 1.42
• LOG S: -2.84
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5