N2-(2-methoxyethyl)-N4-[(5-methylpyrazin-2-yl)methyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 737149
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1c(c2c(nc1NCCOC)CCNCC2)NCc1ncc(nc1)C
• Canonical SMILES: COCCNc1nc(NCc2cnc(cn2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C17H25N7O/c1-12-9-21-13(10-20-12)11-22-16-14-3-5-18-6-4-15(14)23-17(24-16)19-7-8-25-2/h9-10,18H,3-8,11H2,1-2H3,(H2,19,22,23,24)
• InChIKey: XAYBRVAVNYWHSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.531874
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -3.9001493
• LogD (pH = 7.4): -2.5292072
• Log P: -0.35974795
• Molar Refractivity: 99.5158 cm^3
• Polarizability: 36.458473 Å^3
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.31
• LOG S: -0.89
• Polar Surface Area: 96.88 Å^2
• Rotatable Bonds: 7