N4-[1-(3,4-dimethoxyphenyl)propyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 561986
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1cc(c(cc1)OC)OC)CC
• Canonical SMILES: CCC(c1ccc(c(c1)OC)OC)Nc1nc(N)nc2c1CCNCC2
• InChI: InChI=1S/C19H27N5O2/c1-4-14(12-5-6-16(25-2)17(11-12)26-3)22-18-13-7-9-21-10-8-15(13)23-19(20)24-18/h5-6,11,14,21H,4,7-10H2,1-3H3,(H3,20,22,23,24)
• InChIKey: HXJKFSQVRXAULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.566359
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.4320161
• LogD (pH = 7.4): 0.055099506
• Log P: 2.2317812
• Molar Refractivity: 105.0926 cm^3
• Polarizability: 38.974564 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.39
• LOG S: -2.84
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 6