N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 448120
• Molecular Formular: C21H27N7
• Molecular Mass: 377.48598
• Monoisotopic Mass: 377.2327939
• SMILES: n1(nc(cc1C)C)CC(Nc1nc(nc2c1CCNCC2)c1ccncc1)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)Nc1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C21H27N7/c1-14-12-16(3)28(27-14)13-15(2)24-21-18-6-10-23-11-7-19(18)25-20(26-21)17-4-8-22-9-5-17/h4-5,8-9,12,15,23H,6-7,10-11,13H2,1-3H3,(H,24,25,26)
• InChIKey: RGNFRRLHASZOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.290224
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1415623
• LogD (pH = 7.4): 0.04649135
• Log P: 2.158288
• Molar Refractivity: 134.371 cm^3
• Polarizability: 42.432076 Å^3
• Polar Surface Area: 80.55 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: 2.13
• LOG S: -2.77
• Polar Surface Area: 80.55 Å^2
• Rotatable Bonds: 5