4-({4-[(cyclopent-3-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 746344
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c(CN2CCc3c(ncnc3CC2)NC2CC=CC2)c[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCc2c(CC1)ncnc2NC1CC=CC1
• InChI: InChI=1S/C18H22N6O2/c25-18(26)16-12(9-21-23-16)10-24-7-5-14-15(6-8-24)19-11-20-17(14)22-13-3-1-2-4-13/h1-2,9,11,13H,3-8,10H2,(H,21,23)(H,25,26)(H,19,20,22)
• InChIKey: PLIPCHAEPLHOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(cyclopent-3-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[4-(cyclopent-3-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[4-(cyclopent-3-en-1-ylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0570688
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.2732538
• LogD (pH = 7.4): -1.3025569
• Log P: -1.2575575
• Molar Refractivity: 101.9731 cm^3
• Polarizability: 36.53385 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.17
• LOG S: -2.78
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 5