N-(2-{[7-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)propanamide

• ChemBase ID: 642605
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12c(nc(nc1CCN(Cc1ncc[nH]1)CC2)C)NCCNC(=O)CC
• Canonical SMILES: CCC(=O)NCCNc1nc(C)nc2c1CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C18H27N7O/c1-3-17(26)21-8-9-22-18-14-4-10-25(12-16-19-6-7-20-16)11-5-15(14)23-13(2)24-18/h6-7H,3-5,8-12H2,1-2H3,(H,19,20)(H,21,26)(H,22,23,24)
• InChIKey: QXNYPVKZQKTYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[7-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)propanamide
• IUPAC Traditional name: N-(2-{[7-(1H-imidazol-2-ylmethyl)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)propanamide
• Synonyms: N-(2-{[7-(1H-imidazol-2-ylmethyl)-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}ethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617923
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.662236
• LogD (pH = 7.4): 0.13601714
• Log P: 0.5150975
• Molar Refractivity: 102.7984 cm^3
• Polarizability: 38.126316 Å^3
• Polar Surface Area: 98.83 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: 0.2
• LOG S: -3.29
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 7