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

• ChemBase ID: 788083
• Molecular Formular: C17H21N7
• Molecular Mass: 323.39554
• Monoisotopic Mass: 323.18584371
• SMILES: c1(nc(nc2c1CCNCC2)N)N(Cc1nc2c([nH]1)cccc2)C
• Canonical SMILES: Nc1nc2CCNCCc2c(n1)N(Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H21N7/c1-24(10-15-20-13-4-2-3-5-14(13)21-15)16-11-6-8-19-9-7-12(11)22-17(18)23-16/h2-5,19H,6-10H2,1H3,(H,20,21)(H2,18,22,23)
• InChIKey: ASXLMXFVUFOFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.476201
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1227348
• LogD (pH = 7.4): -0.56938463
• Log P: 1.4769533
• Molar Refractivity: 95.6957 cm^3
• Polarizability: 36.41481 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.27
• LOG S: -1.64
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 3