N2-(2-methoxyethyl)-N4-methyl-N4-(1,3-thiazol-2-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 599664
• Molecular Formular: C16H24N6OS
• Molecular Mass: 348.46636
• Monoisotopic Mass: 348.17323042
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N(Cc1nccs1)C
• Canonical SMILES: COCCNc1nc(N(Cc2nccs2)C)c2c(n1)CCNCC2
• InChI: InChI=1S/C16H24N6OS/c1-22(11-14-18-8-10-24-14)15-12-3-5-17-6-4-13(12)20-16(21-15)19-7-9-23-2/h8,10,17H,3-7,9,11H2,1-2H3,(H,19,20,21)
• InChIKey: ZYJRWWMPMQFZKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.516927
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.260052
• LogD (pH = 7.4): -0.9334506
• Log P: 1.2299798
• Molar Refractivity: 98.5305 cm^3
• Polarizability: 36.122654 Å^3
• Polar Surface Area: 75.2 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: 0.51
• LOG S: -1.17
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 7