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

• ChemBase ID: 701102
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c1(nc(nc2c1CCNCC2)NCCOC)N(Cc1n[nH]c(c1)C)C
• Canonical SMILES: COCCNc1nc2CCNCCc2c(n1)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C17H27N7O/c1-12-10-13(23-22-12)11-24(2)16-14-4-6-18-7-5-15(14)20-17(21-16)19-8-9-25-3/h10,18H,4-9,11H2,1-3H3,(H,22,23)(H,19,20,21)
• InChIKey: JTEQSKBBHNFVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.444782
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4103343
• LogD (pH = 7.4): -1.0804657
• Log P: 1.0832378
• Molar Refractivity: 102.31 cm^3
• Polarizability: 36.897488 Å^3
• Polar Surface Area: 90.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.37
• LOG S: -1.03
• Polar Surface Area: 90.99 Å^2
• Rotatable Bonds: 7