N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 667870
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n1c(cc([nH]1)CNc1c2c(ncn1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCc2c(CC1)ncnc2NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C18H20N6/c1-2-4-13(5-3-1)17-10-14(23-24-17)11-20-18-15-6-8-19-9-7-16(15)21-12-22-18/h1-5,10,12,19H,6-9,11H2,(H,23,24)(H,20,21,22)
• InChIKey: BYMFRNQAONHKFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.121219
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1679547
• LogD (pH = 7.4): -0.066925
• Log P: 2.015427
• Molar Refractivity: 96.9061 cm^3
• Polarizability: 36.88895 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.67
• LOG S: -1.96
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 4