N4-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 518558
• Molecular Formular: C15H24N8O
• Molecular Mass: 332.40406
• Monoisotopic Mass: 332.20730743
• SMILES: c1(nc(nc2c1CCNCC2)N)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(Nc1nc(N)nc2c1CCNCC2)C
• InChI: InChI=1S/C15H24N8O/c1-10(14-22-18-9-23(14)7-8-24-2)19-13-11-3-5-17-6-4-12(11)20-15(16)21-13/h9-10,17H,3-8H2,1-2H3,(H3,16,19,20,21)
• InChIKey: YUULOUXWPLDMJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.806097
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -4.3004675
• LogD (pH = 7.4): -2.8277311
• Log P: -0.6522642
• Molar Refractivity: 96.1555 cm^3
• Polarizability: 34.21288 Å^3
• Polar Surface Area: 115.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.53
• LOG S: -1.47
• Polar Surface Area: 115.8 Å^2
• Rotatable Bonds: 6