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

• ChemBase ID: 398639
• Molecular Formular: C17H21N9
• Molecular Mass: 351.40894
• Monoisotopic Mass: 351.19199172
• SMILES: c1(nc(nc2c1CCN(c1ncccn1)CC2)N)N(Cc1ncc[nH]1)C
• Canonical SMILES: Nc1nc2CCN(CCc2c(n1)N(Cc1ncc[nH]1)C)c1ncccn1
• InChI: InChI=1S/C17H21N9/c1-25(11-14-19-7-8-20-14)15-12-3-9-26(17-21-5-2-6-22-17)10-4-13(12)23-16(18)24-15/h2,5-8H,3-4,9-11H2,1H3,(H,19,20)(H2,18,23,24)
• InChIKey: TUMVQVLPVSVUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608428
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.9377926
• LogD (pH = 7.4): 0.9623325
• Log P: 1.2274323
• Molar Refractivity: 102.1435 cm^3
• Polarizability: 36.35682 Å^3
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -2.66
• Polar Surface Area: 112.74 Å^2
• Rotatable Bonds: 4