N2,N2,N4-trimethyl-N4-{[2-(methylamino)pyrimidin-5-yl]methyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 830660
• Molecular Formular: C17H26N8
• Molecular Mass: 342.44194
• Monoisotopic Mass: 342.22804287
• SMILES: n1c(c2c(nc1N(C)C)CCNCC2)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1nc(nc2c1CCNCC2)N(C)C)C
• InChI: InChI=1S/C17H26N8/c1-18-16-20-9-12(10-21-16)11-25(4)15-13-5-7-19-8-6-14(13)22-17(23-15)24(2)3/h9-10,19H,5-8,11H2,1-4H3,(H,18,20,21)
• InChIKey: RJARCVJTSCNANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555819
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.0451927
• LogD (pH = 7.4): -0.7534787
• Log P: 1.4083155
• Molar Refractivity: 103.9905 cm^3
• Polarizability: 36.975246 Å^3
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.46
• LOG S: -1.94
• Polar Surface Area: 82.1 Å^2
• Rotatable Bonds: 5