3,5-dimethyl-1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)-1H-pyrazole

• ChemBase ID: 786336
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1(C2CN(c3c4c(ncn3)CCNCC4)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H22N6/c1-11-7-12(2)22(20-11)13-8-21(9-13)16-14-3-5-17-6-4-15(14)18-10-19-16/h7,10,13,17H,3-6,8-9H2,1-2H3
• InChIKey: YLLSRHRUOLTFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}azetidin-3-yl)pyrazole
• Synonyms: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.065546
• LogD (pH = 7.4): -0.9598039
• Log P: 1.1177133
• Molar Refractivity: 98.634 cm^3
• Polarizability: 32.326084 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -1.73
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 2