2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 716563
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1([nH]c(=O)c2c(n1)CCNCC2)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(c1nc2CCNCCc2c(=O)[nH]1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C17H26N6O/c1-17(2,3)14-9-11(21-22-14)10-23(4)16-19-13-6-8-18-7-5-12(13)15(24)20-16/h9,18H,5-8,10H2,1-4H3,(H,21,22)(H,19,20,24)
• InChIKey: YFUVKDHSNOODDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 2-{[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}-3H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 2-[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.79276
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1046507
• LogD (pH = 7.4): -0.9883769
• Log P: 0.18030632
• Molar Refractivity: 95.975 cm^3
• Polarizability: 35.740223 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.86
• LOG S: -2.34
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 4