N4-methyl-N4-(quinolin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 864308
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1cc2c(nc1)cccc2)C
• Canonical SMILES: Nc1nc(N(Cc2cnc3c(c2)cccc3)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H22N6/c1-25(12-13-10-14-4-2-3-5-16(14)22-11-13)18-15-6-8-21-9-7-17(15)23-19(20)24-18/h2-5,10-11,21H,6-9,12H2,1H3,(H2,20,23,24)
• InChIKey: WIVPFCSDIHSWTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.576075
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.240996
• LogD (pH = 7.4): 0.22925645
• Log P: 2.4009466
• Molar Refractivity: 101.3795 cm^3
• Polarizability: 38.73016 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -2.37
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3