N4-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N2,N2-dimethyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 603030
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1c(nc2c(c1NCc1n(cnc1)CCOC)CCNCC2)N(C)C
• Canonical SMILES: COCCn1cncc1CNc1nc(nc2c1CCNCC2)N(C)C
• InChI: InChI=1S/C17H27N7O/c1-23(2)17-21-15-5-7-18-6-4-14(15)16(22-17)20-11-13-10-19-12-24(13)8-9-25-3/h10,12,18H,4-9,11H2,1-3H3,(H,20,21,22)
• InChIKey: XUXBFCLIMVXRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.611969
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.4372556
• LogD (pH = 7.4): -1.675125
• Log P: 0.52322775
• Molar Refractivity: 101.7241 cm^3
• Polarizability: 36.90125 Å^3
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.44
• LOG S: -1.09
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 7