N4-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 644903
• Molecular Formular: C19H23N7
• Molecular Mass: 349.43282
• Monoisotopic Mass: 349.20149377
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: Nc1nc(NC(c2ccccc2n2cccn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H23N7/c1-13(14-5-2-3-6-17(14)26-12-4-9-22-26)23-18-15-7-10-21-11-8-16(15)24-19(20)25-18/h2-6,9,12-13,21H,7-8,10-11H2,1H3,(H3,20,23,24,25)
• InChIKey: ZAEMEQCLUIHNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{1-[2-(pyrazol-1-yl)phenyl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.569592
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5545688
• LogD (pH = 7.4): -0.06635268
• Log P: 2.1104198
• Molar Refractivity: 106.0039 cm^3
• Polarizability: 39.17427 Å^3
• Polar Surface Area: 93.68 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: 2.02
• LOG S: -2.46
• Polar Surface Area: 93.68 Å^2
• Rotatable Bonds: 4