N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 540475
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: n1(nnnc1)c1ccc(C(=O)NCCc2nc3c(c(n2)C)CCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C18H19N7O/c1-12-15-3-2-4-16(15)22-17(21-12)9-10-19-18(26)13-5-7-14(8-6-13)25-11-20-23-24-25/h5-8,11H,2-4,9-10H2,1H3,(H,19,26)
• InChIKey: KGWPEMMZUKMYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20523
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4877129
• LogD (pH = 7.4): 1.4880474
• Log P: 1.4880515
• Molar Refractivity: 99.5039 cm^3
• Polarizability: 36.39796 Å^3
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.64
• LOG S: -3.15
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 5