N2-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 663489
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: c1(nc(nc2c1CCNCC2)NC1CC1)N(Cc1n[nH]c(c1)C1CC1)C
• Canonical SMILES: CN(c1nc(NC2CC2)nc2c1CCNCC2)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C19H27N7/c1-26(11-14-10-17(25-24-14)12-2-3-12)18-15-6-8-20-9-7-16(15)22-19(23-18)21-13-4-5-13/h10,12-13,20H,2-9,11H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: KQYWENFGVSKXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N2-cyclopropyl-N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~2~-cyclopropyl-N~4~-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N~4~-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.064154
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4682862
• LogD (pH = 7.4): -0.1438393
• Log P: 2.0195472
• Molar Refractivity: 105.6711 cm^3
• Polarizability: 38.41874 Å^3
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.32
• LOG S: -1.9
• Polar Surface Area: 81.76 Å^2
• Rotatable Bonds: 6