N,N,2-trimethyl-4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide

• ChemBase ID: 742005
• Molecular Formular: C17H26N8O
• Molecular Mass: 358.44134
• Monoisotopic Mass: 358.22295749
• SMILES: C(=O)(N1CCc2c(nc(nc2CC1)C)NCCc1n(cnn1)C)N(C)C
• Canonical SMILES: O=C(N1CCc2c(CC1)nc(nc2NCCc1nncn1C)C)N(C)C
• InChI: InChI=1S/C17H26N8O/c1-12-20-14-7-10-25(17(26)23(2)3)9-6-13(14)16(21-12)18-8-5-15-22-19-11-24(15)4/h11H,5-10H2,1-4H3,(H,18,20,21)
• InChIKey: QSSXCTYKMLATHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,2-trimethyl-4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• IUPAC Traditional name: N,N,2-trimethyl-4-{[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepine-7-carboxamide
• Synonyms: N,N,2-trimethyl-4-{[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]amino}-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.530123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7994536
• LogD (pH = 7.4): -0.39236242
• Log P: -0.38364726
• Molar Refractivity: 103.3315 cm^3
• Polarizability: 36.887207 Å^3
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -2.12
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4